Cat. No.: HY-144293

HDAC-IN-31

HDAC-IN-31 is a potent, selective and orally active HDAC inhibitor with IC₅₀s of 84.90, 168.0, 442.7, >10000 nM for HDAC1, HDAC2, HDAC3, HDAC8, respectively. HDAC-IN-31 induces apoptosis and cell cycle arrests at G2/M phase. HDAC-IN-31 shows good antitumor efficacy. HDAC-IN-31 has the potential for the research of diffuse large B-cell lymphoma.

For research use only. We do not sell to patients.

CAS No.: 1916505-13-9
Formula: C₂₅H₂₄N₄O₂
Molecular Weight:412.48

Storage:

Please store the product under the recommended conditions in the Certificate of Analysis.

Data Sheet (283 KB)

HDAC-IN-31 Chemical Structure

CAS No.: 1916505-13-9

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Biological Activity
- Description
- IC₅₀ & Target
- Cellular Effect
- In Vitro
- In Vivo
Chemical Information
Purity & Documentation
References
Calculators
Help & FAQs
Bioz

Biological Activity

Description

IC₅₀ & Target^[1]

HDAC1

84.90 nM (IC₅₀)

HDAC2

168.0 nM (IC₅₀)

HDAC3

442.7 nM (IC₅₀)

HDAC8

>10000 nM (IC₅₀)

All HDAC Isoforms :

Cellular Effect

Cell Line	Type	Value	Description	References
786-0	IC₅₀	0.6 μM Compound: 24g	Antiproliferative activity against human 786-O cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human 786-O cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
A549	IC₅₀	2.85 μM Compound: 24g	Antiproliferative activity against human A549 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human A549 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
CCRF-CEM	IC₅₀	0.48 μM Compound: 24g	Antiproliferative activity against human CCRF-CEM cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human CCRF-CEM cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
COLO-678	IC₅₀	8.02 μM Compound: 24g	Antiproliferative activity against human COLO-678 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human COLO-678 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
CWR22R	IC₅₀	1.14 μM Compound: 24g	Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
DOHH-2	IC₅₀	0.39 μM Compound: 24g	Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HCT-116	IC₅₀	1.16 μM Compound: 24g	Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HT-29	IC₅₀	2.41 μM Compound: 24g	Antiproliferative activity against human HT-29 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HT-29 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
HuT78	IC₅₀	0.8 μM Compound: 24g	Antiproliferative activity against human HuT78 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human HuT78 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
MDA-MB-231	IC₅₀	2.29 μM Compound: 24g	Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
MOLT-4	IC₅₀	0.38 μM Compound: 24g	Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
NCI-H441	IC₅₀	2.62 μM Compound: 24g	Antiproliferative activity against human NCI-H441 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human NCI-H441 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
NCI-H460	IC₅₀	1.58 μM Compound: 24g	Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
Rec1	IC₅₀	0.33 μM Compound: 24g	Antiproliferative activity against human REC1 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human REC1 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
RS4-11	IC₅₀	0.47 μM Compound: 24g	Antiproliferative activity against human RS4-11 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human RS4-11 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
SK-OV-3	IC₅₀	3.17 μM Compound: 24g	Antiproliferative activity against human SK-OV-3 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human SK-OV-3 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
SU-DHL-2	IC₅₀	0.51 μM Compound: 24g	Antiproliferative activity against human SUDHL2 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human SUDHL2 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]
TMD8	IC₅₀	0.31 μM Compound: 24g	Antiproliferative activity against human TMD8 cells incubated for 72 hrs by luminescence assay Antiproliferative activity against human TMD8 cells incubated for 72 hrs by luminescence assay	[PMID: 34954594]

In Vitro

HDAC-IN-31 (compound 24g) (2 µM) shows growth-inhibitory activities with the inhibition rate of 2.32%, 44.01%, 48.53%, 64.94% for TMD-8, HCT 116, A549, MDA-MB-231 cells^[1].
HDAC-IN-31 (1 µM) shows selectivity with the IC₅₀s of 84.9, 168.0, 442.7, >10000 nM for HDAC 1, HDAC 2, HDAC 3, HDAC 8, and 81.20%, 84.43%, 88.07%, 92.34%, 96.88%, 91.98% enzyme activity for HDAC4, HDAC 5,HDAC 7, HDAC9, HDAC 6, HDAC 11, respectively^[1].
HDAC-IN-31 (2.5, 5, 7.5, 10 µM; 24 h) increases the expression of HDAC1, Ace-H3, Ace-H4, Cleaved PARP, Cleaved Caspase-3 in a dose-dependent manner^[1].
HDAC-IN-31 (0-4 µM; 24 h)induce apoptosis and cell cycle arrests in G2/M phase in a dose-dependent manner^[1].

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

Cell Proliferation Assay^[1]

Cell Line:

MDA-MB-231, A549, NCI-H460, HCT-116,SK-OV-3, HT-29, COLO 678, NCI-H441, 22Rv1, 786-O, TMD-8, DOHH-2, CCRF-CEM, SU-DHL-2, REC-1, MOLT-4, HUT-78, RS4;11 cells
Concentration:

0-20 µM
Incubation Time:

72 h
Result:

Showed a broad spectrum of antitumor activity with the IC₅₀s of 2.29, 2.85, 1.58, 1.16, 3.17, 2.41, 8.02, 2.62, 1.14, 0.60, 0.31, 0.39, 0.48, 0.51, 0.33, 0.38, 0.80, 0.47 µM for MDA-MB-231, A549, NCI-H460, HCT-116, SK-OV-3, HT-29, COLO 678, NCI-H441, 22Rv1, 786-O, TMD-8, DOHH-2, CCRF-CEM, SU-DHL-2, REC-1, MOLT-4, HUT-78, RS4;11 cells, respectively.

Western Blot Analysis^[1]

Cell Line:

TMD-8 cells
Concentration:

2.5, 5, 7.5, 10 µM
Incubation Time:

24 h
Result:

Promoted the HDAC1, HDAC2, HDAC3 substrate Ace-H3 and Ace-H4 acetylation with a dose-dependent manner.

Apoptosis Analysis^[1]

Cell Line:

TMD-8 cells
Concentration:

0.5, 1, 2, 4 µM
Incubation Time:

24 h
Result:

Induced cell apoptosis at a concentration-dependent manner.

Cell Cycle Analysis^[1]

Cell Line:

TMD-8 cells
Concentration:

250, 500, 1000 nM
Incubation Time:

24 h
Result:

Arrested the cell cycle at G2/M phase in a dose-dependent manner.

In Vivo

HDAC-IN-31 (2 mg/kg for i.v.; 10, 100 mg/kg for p.o.) shows good bioavailability with a significant dose dependent manner^[1].
HDAC-IN-31 (50, 100 mg/kg; p.o, daily for 21 consecutive days) shows good antitumor efficacy in a TMD-8 xenograft model without obvious toxicity^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in mice^[1].

Parameters	Unit	24 g (25 mg/kg)
C_max	ng·h·mL^-1	3100±231
T_1/2(po)	h	4.4±0.3
AUC_0-inf(iv)	ng·h·mL^-1	1040±142
AUC_0-inf(po)	ng·h·mL^-1	5180±252
MRT_PO	h	2.6±0.4
F	%	39.9±2.1

ICR mouse; 2 mg/kg for i.v.; 25 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

Parameters	Unit	po (25 mg/kg)	po (50 mg/kg)	po (100 mg/kg)
C_max	ng·h·mL^-1	1700±317	14700±1024	10700±1001
AUC_0-t	ng·h·mL^-1	1220±242	9710±314	9740±230
AUC_0-inf	ng·h·mL^-1	1230±165	9730±341	9770±332
MRT_0-t	h	0.750±0.043	0.812±0.023	1.43±0.56
MRT_0-inf	h	0.805±0.086	0.821±0.041	1.51±0.32

Mouse; 25, 50, 100 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

PK parameters	Unit	iv (2 mg/kg)	po (10 mg/kg)	po (100 mg/kg)
C_max	ng·h·mL^-1		3960±413	58300±1352
T_1/2	h	0.427±0.016	1.31±0.27	1.63±0.52
AUC_0-inf	ng·h·mL^-1	1250±132	2670±286	57200±1047
MRT	h	0.402±0.032	0.919±0.052	0.897±0.041
CL	mL·kg·min^-1	27.2±1.2
F	%		45.6±1.2	91.8±2.3

ICR mice; 2 mg/kg for i.v.; 10, 100 mg/kg for p.o.^[1].
Pharmacokinetic Parameters of HDAC-IN-31 in tumor models^[1].

PK parameters	Unit	Monkey		Dog
		iv (1 mg/kg)	po (10 mg/kg)	iv (1 mg/kg)	po (10 mg/kg)
C_max	ng·h·mL^-1		8520±301		4740±243
T_1/2	h	4.31±0.56	9.14±0.32	1.65±0.41	1.51±0.33
AUC_0-inf	ng·h·mL^-1	15700±1842	53200±1241	2550±365	15100±2004
MRT	h	3.41±0.12	8.28±0.32	2.26±0.41	2.71±0.32
CL	mL·kg·min^-1	1.35±0.21		6.72±0.35
Vd_ss	L·kg^-1	0.34±0.22		0.55±0.04
F	%		27.6±2.1		58.9±1.2

Dogs and monkeys; 1 mg/kg for i.v., 10 mg/kg for p.o. for monkey; 1 mg/kg for i.v., 10 mg/kg for p.o. for dog^[1].

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

Animal Model:

ICR mice^[1]
Dosage:

2 mg/kg for i.v.; 25 mg/kg for p.o.(DMSO/PEG200/saline = 20:20:60, v/v/v)
Administration:

I.v. or p.o.
Result:

Showed high oral bioavailability (F=40%).

Animal Model:

Mouse^[1]
Dosage:

25, 50, 100 mg/kg
Administration:

P.o.
Result:

Did not exhibit a significant dose dependent for oral administration.

Animal Model:

ICR mice^[1]
Dosage:

2, 10, 100 mg/kg (into the form of hydrochloride)
Administration:

2 mg/kg for i.v.; 10, 100 mg/kg for p.o.
Result:

Showed good bioavailability with a significant dose dependent.

Animal Model:

Dogs and monkeys^[1]
Dosage:

1, 10 mg/kg
Administration:

1 mg/kg for i.v.; 10 mg/kg for p.o.
Result:

Showed good pharmacokinetic characteristics for different species.

Animal Model:

5-6 weeks, female CB.17 SCID mice (TMD-8 tumor xenografts)^[1]
Dosage:

50, 100 mg/kg
Administration:

P.o, daily for 21 consecutive days
Result:

Inhibited the tumor growth with the inhibition rate of 77% and had no significant effect on the internal organs of mice at 100 mg/kg/d.

Chemical Information

CAS No. 1916505-13-9
Molecular Weight 412.48
Formula C₂₅H₂₄N₄O₂
SMILES

O=C(NC1=CC=CC=C1N)C2=CC=C(CN3C(/C(CCC3)=C/C4=NC=CC=C4)=O)C=C2
Shipping

Room temperature in continental US; may vary elsewhere.
Storage

Please store the product under the recommended conditions in the Certificate of Analysis.

Purity & Documentation

Select Batch:

Purity: 99.98%

Assay: 99.98%

ee.: 99.98%

Data Sheet (283 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)
Handling Instructions (2659 KB)

References

[1]. Cui H,et al. Design and synthesis of HDAC inhibitors to enhance the therapeutic effect of diffuse large B-cell lymphoma by improving metabolic stability and pharmacokinetic characteristics. Eur J Med Chem. 2022 Feb 5;229:114049. [Content Brief]

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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.

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