Referencia número: HY-14134

BMS-378806

(Synonyms: BMS-806)

7 Cited Publications

Revisión del cliente

Based on 7 publication(s) in Google Scholar

BMS-378806 is a potent HIV-1 attachment inhibitor that interferes with CD4-gp120 interactions. BMS-378806 selectively inhibits the binding of HIV-1 gp120 to the CD4 receptor with EC₅₀ of 0.85-26.5 nM in virus.

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Pureza: 98.94%
No. CAS: 357263-13-9
Fòrmula: C₂₂H₂₂N₄O₄
Peso molecular:406.43

Almacenamiento:

Powder -20°C, 3 years , 4°C, 2 years ; In solvent -80°C, 2 years , -20°C, 1 year

BMS-378806 Chemical Structure

No. CAS: 357263-13-9

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Actividad biológica
- Descripciòn
- IC₅₀ & Target
- Cellular Effect
- In Vitro
- In Vivo
Chemical Information
Publications (7)
Solvente y solubilidad
- In Vitro
- In Vivo
Protocolo
Pureza y Documentación
Referencias
Help & FAQs
Classifications
Bioz

Actividad biológica

Descripciòn

IC₅₀ & Target

HIV-1

HIV-2

Ver todos los productos específicos de isoformas HIV :

Cellular Effect

Cell Line	Type	Value	Description	References
HeLa	CC₅₀	>300 μM Compound: 7, BMS-378806	Cytotoxicity against human HeLa cells expressing CD4, CCR5 after 3 days Cytotoxicity against human HeLa cells expressing CD4, CCR5 after 3 days	[PMID: 23200254]
HeLa	EC₅₀	1 nM Compound: 7, BMS-378806	Antiviral activity against HIV1 JR-FL in human HeLa cells expressing CD4, CCR5 assessed as inhibition of integration of viral DNA into cell genome after 3 days by luciferase reporter gene assay Antiviral activity against HIV1 JR-FL in human HeLa cells expressing CD4, CCR5 assessed as inhibition of integration of viral DNA into cell genome after 3 days by luciferase reporter gene assay	[PMID: 23200254]
MT2	CC₅₀	>300 μM Compound: 3	Cytotoxicity activity of compound in MT-2 cells against LAI (T) tropic virus that utilizes the CXCR-4 co-receptor virus was determined Cytotoxicity activity of compound in MT-2 cells against LAI (T) tropic virus that utilizes the CXCR-4 co-receptor virus was determined	[PMID: 13678401]
MT2	CC₅₀	>300 μM Compound: 3	Cytotoxicity activity of compound in MT-2 cells against TLAV (dual) virus that utilizes both CXR4 and CCR5 co-receptor virus was determined Cytotoxicity activity of compound in MT-2 cells against TLAV (dual) virus that utilizes both CXR4 and CCR5 co-receptor virus was determined	[PMID: 13678401]
MT2	CC₅₀	>300 μM Compound: 3, BMS-377806	Cytotoxicity against human MT2 cells after 3 days by XTT assay Cytotoxicity against human MT2 cells after 3 days by XTT assay	[PMID: 19769332]
MT2	IC₅₀	0.032 μM Compound: 45; BMS-378806	Antiviral activity against HIV1 3B infected in MT2 cells assessed as reduction cell viability Antiviral activity against HIV1 3B infected in MT2 cells assessed as reduction cell viability	[PMID: 26509831]
U-87MG ATCC	IC₅₀	8 nM Compound: 26, BMS-378806	Antiviral activity against HIV1 pseudovirus in U87 cells expressing CD4 and CCR5 after 72 hrs by M33 pseudotyped assay Antiviral activity against HIV1 pseudovirus in U87 cells expressing CD4 and CCR5 after 72 hrs by M33 pseudotyped assay	[PMID: 18052117]
U-87MG ATCC	CC₅₀	>40000 nM Compound: 26, BMS-378806	Cytotoxicity against human U87 cells expressing CD4 and CXCR4 Cytotoxicity against human U87 cells expressing CD4 and CXCR4	[PMID: 18052117]
U-87MG ATCC	CC₅₀	>40000 nM Compound: 1, BMS-378806,BMS-806	Cytotoxicity against human U87 cells coexpressing CD4, CxCR4 receptors after 72 hrs Cytotoxicity against human U87 cells coexpressing CD4, CxCR4 receptors after 72 hrs	[PMID: 19534463]

In Vitro

In a series of biochemical assays, BMS-378806 is not an effective inhibitor of HIV integrase, protease, or reverse transcriptase, but did compete with soluble CD4 binding to a monomeric form of gp120 in an ELISA assay with IC₅₀=100 nM. The specificity of BMS-378806 toward inhibition of HIV-1 is confirmed by evaluation against HIV-2, SIV, MuLV, RSV, HCMV, BVDV, VSV, and influenza virus, with no significant inhibitory activity observed at concentrations ranging from 10 to 30 μM and no overt cytotoxicity toward the host cells, CC₅₀>225 μM. BMS-378806 is not a potent inhibitor of any of the five major human CYP isoforms, evaluated as recombinant preparations, with IC₅₀ values of >100 μM for CYP1A2 and CYP2C9, 23 μM for CYP2C19, 20 μM for CYP2D6, and 39 to 81 μM for CYP3A4. Moreover, since BMS-378806 is metabolized by CYP450 1A2, 2D6, and 3A4, it is unlikely to lead to severe drug−drug interactions in a clinical setting^[1]. BMS-378806 inhibits viral replication by interfering with the binding interactions of gp120 with the cellular CD4 receptor. The IC₅₀s determined for the gp120s from HIV LAI, BAL, NA420LN40, SF162, NL4-3, NA420B33, YU2, AD8, JRCSF, and 92US15.6 are 0.1, 0.1, 0.3, 0.5, 0.6, 0.7, 0.9, 1.0, 1.1, and 1.6 μM, respectively. A similar observation is also made for BMS-378806 (IC₅₀s range from 0.2 to 9.6 μM)^[2]. BMS-378806 binds directly to gp120 at a stoichiometry of approximately 1:1, with a binding affinity similar to that of soluble CD4. The potential BMS-378806 target site is localized to a specific region within the CD4 binding pocket of gp120 by using HIV-1 gp120 variants carrying either compound-selected resistant substitutions or gp120-CD4 contact site mutations^[3].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

In toxicology studies, BMS-378806 is well tolerated in rats at doses of 100 mg/kg/day for 2 weeks and in dogs at doses of 90 mg/kg for 10 days. The dose-proportional increases in the AUC and C_max are observed between doses of 5 and 25 mpk, when BMS-378806 is administered either in the solution or suspension formulation. In all three species, plasma levels of drug exceeded the concentrations required to half-maximally inhibit virus replication in vitro. The volume of distribution of BMS-378806 ranges from 0.4 to 0.6 L/kg, indicative of partitioning beyond plasma; however, examination of brain levels in the rat reveals minimal CNS penetration^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Chemical Information

No. CAS 357263-13-9
Appearance Solid
Peso molecular 406.43
Fòrmula C₂₂H₂₂N₄O₄
Color White to off-white
SMILES

COC1=C2C(NC=C2C(C(N3CCN(C[C@H]3C)C(C4=CC=CC=C4)=O)=O)=O)=NC=C1
Synonyms

BMS-806
Envío

Room temperature in continental US; may vary elsewhere.

Almacenamiento

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	2 years
	-20°C	1 year

Publications (7)

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Sci Adv

Elucidating the mechanism by which HIV-1 nucleocapsid mutations confer resistance to integrase strand transfer inhibitors. [Abstract]

2025 Sep 12;11(37):eadz8980. PMID: 40938996
Sci Adv

Epistatic pathways can drive HIV-1 escape from integrase strand transfer inhibitors. [Abstract]

2024 Mar;10(9):eadn0042. PMID: 38427738
EMBO Rep

CDK inhibitor Palbociclib targets STING to alleviate autoinflammation. [Abstract]

2022 Jun 7;23(6):e53932. PMID: 35403787
Int J Antimicrob Agents

Efficacy of antiretroviral compounds against Toxoplasma gondii in vitro. [Abstract]

2019 Dec;54(6):814-819. PMID: 31479744
Anim Cells Syst

Inducing aortic aneurysm/dissection in zebrafish: evaluating the efficacy of β-Aminopropionic Nitrile as a model. [Abstract]

2024 Mar 1;28(1):84-92. PMID: 38440122
bioRxiv

Elucidating the Mechanism by Which HIV-1 Nucleocapsid Mutations Confer Resistance to Integrase Strand Transfer Inhibitors. [Abstract]

2025 May 18:2025.05.17.654662. PMID: 41030995
Patent

US20180263995A1.

Solvente y solubilidad

In Vitro:

DMSO : 50 mg/mL (123.02 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

View the Complete Stock Solution Preparation Table

Preparing Stock Solutions

View the Complete Stock Solution Preparation Table

Concentration Solvent Mass

1 mg

5 mg

10 mg

Concentration

Solvent

Mass

1 mM

2.4604 mL

12.3022 mL

24.6045 mL

5 mM

0.4921 mL

2.4604 mL

4.9209 mL

10 mM

0.2460 mL

1.2302 mL

2.4604 mL

Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.

Storage method and period of stock solution: -80°C, 2 years; -20°C, 1 year. When stored at -80°C, please use it within 2 years. When stored at -20°C, please use it within 1 year.

Calculadora de molaridad

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass Mass

Concentration Concentration

Volume Volume

Molecular Weight Molecular Weight

Calculadora de dilución

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

Concentration _(start) Concentration _(start)

Volume _(start) Volume _(start)

Concentration _(final) Concentration _(final)

Volume _(final) Volume _(final)

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

Stock Solution Working Solution

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for In Vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline

Solubility: ≥ 2.5 mg/mL (6.15 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.

Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)

Solubility: ≥ 2.5 mg/mL (6.15 mM); Clear solution

This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.

Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil

Solubility: ≥ 1.67 mg/mL (4.11 mM); Clear solution

This protocol yields a clear solution of ≥ 1.67 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (16.7 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage Dosage
mg/kg
Animal Weight (Per Animal) Animal Weight (Per Animal)
g
Dosing Volume (Per Animal) Dosing Volume (Per Animal)
μL
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Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

%
DMSO +

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
%
+
+
%
Tween-80 + +
%
Saline +

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Working solution concentration: 0.22 mg/mL

Protocolo

Kinase Assay^[3]

To measure gp120-CD4 binding, the wild-type or variant gp120 proteins are first captured onto a plate by D7324 antibody. CD4 binding is initiated by adding sCD4 to a gp120-coated plate. To determine the ability of BMS-378806 to compete with sCD4 for gp120 binding, the compound is added simultaneously with sCD4 and reactions are carried out in buffer C (50 mM Tris-HCl [pH 7.5], 100 mM NaCl, 1% bovine serum albumin) for 2 h at room temperature. After washing with buffer B (20 mM Tris-HCl, 500 mM NaCl, 0.05% Tween 20 [pH 7.5]), the bound CD4 is detected with OKT4 antibody (0.36 μg/mL) and goat anti-mouse peroxidase conjugate. Bound antibody is detected with 3,3′,5,5′-tetramethylbenzidine chromogenic substrate for peroxidase^[3].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Administration^[1]

Rats, Dogs and Monkeys^[1]
The pharmacokinetic properties of BMS-378806 in the rat, dog, and cynomolgus monkey are summarized. The oral bioavailability of BMS-378806 in rats, administered as a solution in PEG 400/EtOH (90:10 v/v), is 19% at a dose of 5 mg/kg while an aqueous crystalline suspension of free base in 0.75% (w/w) Methocel A4M Premium administered orally at the same dose afforded a relative bioavailability of 61%.

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Pureza y Documentación

Select Batch:

Pureza: 99.98%

Assay: 99.98%

ee.: 99.98%

Ficha de datos (288 KB)
SDS (252 KB)
- English - EN (252 KB)
- Français - FR (252 KB)
- Deutsch - DE (252 KB)
- Norwegian - NO (252 KB)
- Español - ES (252 KB)
- Swedish - SV (252 KB)
- Italian - IT (252 KB)
- Korean - KR (252 KB)
- Portuguese - PT (252 KB)
COA (2659 KB)
Elemental Analysis Report (2659 KB)
HNMR (2659 KB)
CNMR (2659 KB)
RP-HPLC (2659 KB)
NP-HPLC (2659 KB)
MS (2659 KB)
LCMS (2659 KB)
IR (2659 KB)
GC (2659 KB)
OR (2659 KB)
SDS-PAGE (2659 KB)
SEC-HPLC (2659 KB)
Other Report (2659 KB)
Instrucciones de manejo (2659 KB)

Referencias

[1]. Wang T, et al. Discovery of 4-benzoyl-1-[(4-methoxy-1H- pyrrolo[2,3-b]pyridin-3-yl)oxoacetyl]-2- (R)-methylpiperazine (BMS-378806): a novel HIV-1 attachment inhibitor that interferes with CD4-gp120 interactions. J Med Chem. 2003 Sep 25;46(20):4236-9. [Content Brief]

[2]. Ho HT, et al. Envelope conformational changes induced by human immunodeficiency virus type 1 attachment inhibitors prevent CD4 binding and downstream entry events. J Virol. 2006 Apr;80(8):4017-25. [Content Brief]

[3]. Guo Q, et al. Biochemical and genetic characterizations of a novel human immunodeficiency virus type 1 inhibitor that blocks gp120-CD4 interactions. J Virol. 2003 Oct;77(19):10528-36 [Content Brief]

Help & FAQs

How should lyophilized recombinant proteins be reconstituted and stored?

1. Before opening the cap, centrifuge the vial at 13000 rpm for 20-30 seconds. This step will ensure that any lyophilized powder that may have adhered to the cap or walls is collected at the bottom of the vial, minimizing the risk of product loss.

Complete Stock Solution Preparation Table

Storage method and period of stock solution: -80°C, 2 years; -20°C, 1 year. When stored at -80°C, please use it within 2 years. When stored at -20°C, please use it within 1 year.

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg
DMSO	1 mM	2.4604 mL	12.3022 mL	24.6045 mL	61.5112 mL
	5 mM	0.4921 mL	2.4604 mL	4.9209 mL	12.3022 mL
	10 mM	0.2460 mL	1.2302 mL	2.4604 mL	6.1511 mL
	15 mM	0.1640 mL	0.8201 mL	1.6403 mL	4.1007 mL
	20 mM	0.1230 mL	0.6151 mL	1.2302 mL	3.0756 mL
	25 mM	0.0984 mL	0.4921 mL	0.9842 mL	2.4604 mL
	30 mM	0.0820 mL	0.4101 mL	0.8201 mL	2.0504 mL
	40 mM	0.0615 mL	0.3076 mL	0.6151 mL	1.5378 mL
	50 mM	0.0492 mL	0.2460 mL	0.4921 mL	1.2302 mL
	60 mM	0.0410 mL	0.2050 mL	0.4101 mL	1.0252 mL
	80 mM	0.0308 mL	0.1538 mL	0.3076 mL	0.7689 mL
	100 mM	0.0246 mL	0.1230 mL	0.2460 mL	0.6151 mL

Keywords

BMS-378806

7 Cited Publications

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BMS-378806

Anti-Infection Compound Library

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Publications Citing Use of MedChemExpress (MCE) BMS-378806

Ver todos los productos específicos de isoformas HIV

Actividad biológica

Chemical Information

Publications (7)

Solvente y solubilidad

Protocolo

Pureza y Documentación

Referencias

Help & FAQs

Complete Stock Solution Preparation Table

BMS-378806

Anti-Infection Compound Library

Antiviral Compound Library

Peptidomimetic Library

Covalent Screening Library

Highly Selective Inhibitors Library

Multi-Target Compound Library

Bioactive Compound Library Max

MCE Bioactive Compound Library

Covalent Screening Library Plus

Bioactive Compound Library

High-Throughput Bioactive Compound Library

Publications Citing Use of MedChemExpress (MCE) BMS-378806

Ver todos los productos específicos de isoformas HIV

Actividad biológica

Chemical Information

Publications (7)

Solvente y solubilidad

Protocolo

Pureza y Documentación

Referencias

Help & FAQs

Complete Stock Solution Preparation Table

BMS-378806 Related Classifications

HY-14134 Related Classifications