Cat. No.: HY-151915

ATR-IN-20

ATR-IN-20 is a potent ATR (ATM/ATR) inhibitor with an IC₅₀ of 3 nM. ATR-IN-20 possess an inhibitory effect on mTOR (IC₅₀ of 18 nM) while displaying good selectivity against PI3Kα (100 nM), ATM (100 nM), and DNA-PK (662 nM). ATR-IN-20 exhibits excellent pharmacokinetic profile (F = 30%), and has anticancer effects.

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

CAS No.: 3012609-63-8
Formula: C₂₉H₃₁N₅O₄S
Molecular Weight:545.65

Storage:

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

Data Sheet (275 KB)

ATR-IN-20 Chemical Structure

CAS No.: 3012609-63-8

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Fluorescent Dye

Strong Fluorescence Signal / Multi-Disciplinary Applications / High Fluorescence Specificity

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

Biological Activity

Description

IC₅₀ & Target^[1]

ATR

3 nM (IC₅₀)

mTOR

18 nM (IC₅₀)

ATM

100 nM (IC₅₀)

PI3Kα

100 nM (IC₅₀)

DNA-PK

662 nM (IC₅₀)

All ATM/ATR Isoforms :

All mTOR Isoforms :

Cellular Effect

Cell Line	Type	Value	Description	References
A549	IC₅₀	0.013 μM Compound: 48f	Antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay Antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay	[PMID: 36462444]
A549	IC₅₀	0.114 μM Compound: 48f	Synergistic antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of oxaliplatin by MTT assay Synergistic antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of oxaliplatin by MTT assay	[PMID: 36462444]
A549	IC₅₀	0.28 μM Compound: 48f	Synergistic antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of cisplatin by MTT assay Synergistic antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days in presence of cisplatin by MTT assay	[PMID: 36462444]
A549	IC₅₀	0.302 μM Compound: 48f	Antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against ATM-proficient human A549 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]
HCT-116	IC₅₀	0.001 μM Compound: 48f	Antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay Antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay	[PMID: 36462444]
HCT-116	IC₅₀	0.013 μM Compound: 48f	Synergistic antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of oxaliplatin by MTT assay Synergistic antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of oxaliplatin by MTT assay	[PMID: 36462444]
HCT-116	IC₅₀	0.024 μM Compound: 48f	Synergistic antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of cisplatin by MTT assay Synergistic antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days in presence of cisplatin by MTT assay	[PMID: 36462444]
HCT-116	IC₅₀	0.041 μM Compound: 48f	Antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against ATM-proficient human HCT-116 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]
HT-29	IC₅₀	0.019 μM Compound: 48f	Antiproliferative activity against ATM-proficient human HT-29 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay Antiproliferative activity against ATM-proficient human HT-29 cells assessed as reduction in cell viability incubated for 3 days in presence of AZD-1390 by MTT assay	[PMID: 36462444]
HT-29	IC₅₀	0.197 μM Compound: 48f	Antiproliferative activity against ATM-proficient human HT-29 cells assessed as reduction in cell proliferation incubated for 3 days by MTT assay Antiproliferative activity against ATM-proficient human HT-29 cells assessed as reduction in cell proliferation incubated for 3 days by MTT assay	[PMID: 36462444]
LoVo	IC₅₀	0.04 μM Compound: 48f	Antiproliferative activity against ATM-deficient human LoVo cells assessed as reduction in cell proliferation incubated for 3 days by MTT assay Antiproliferative activity against ATM-deficient human LoVo cells assessed as reduction in cell proliferation incubated for 3 days by MTT assay	[PMID: 36462444]
MCF7	IC₅₀	0.328 μM Compound: 48f	Synergistic antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 3 days in presence of olaparib by MTT assay Synergistic antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 3 days in presence of olaparib by MTT assay	[PMID: 36462444]
MCF7	IC₅₀	0.873 μM Compound: 48f	Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against human MCF7 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]
MDA-MB-231	IC₅₀	0.435 μM Compound: 48f	Synergistic antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 3 days in presence of olaparib by MTT assay Synergistic antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 3 days in presence of olaparib by MTT assay	[PMID: 36462444]
MDA-MB-231	IC₅₀	1.07 μM Compound: 48f	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]
OVCAR-3	IC₅₀	0.098 μM Compound: 48f	Antiproliferative activity against ATM-deficient human OVCAR-3 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against ATM-deficient human OVCAR-3 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]
SW-620	IC₅₀	0.095 μM Compound: 48f	Antiproliferative activity against ATM-deficient human SW620 cells assessed as reduction in cell viability incubated for 3 days by MTT assay Antiproliferative activity against ATM-deficient human SW620 cells assessed as reduction in cell viability incubated for 3 days by MTT assay	[PMID: 36462444]

In Vitro

ATR-IN-20 (compound 48f; 0.03-3 μM; 24 hours) significantly inhibits migrating in a concentration-dependent manner in LoVo cells^[1].
ATR-IN-20 (compound 48f) displays strong monotherapy efficacy in ATM kinase-deficient tumor cells LoVo, SW620, OVCAR-3 cell lines with IC50 values of 0.040 μM, 0.095 μM, 0.098 μM, respectively^[1].
ATR-IN-20 (compound 48f; 0.03-3 μM) decreases the colony-forming ability in a dose-dependent manner in LoVo cells^[1].
ATR-IN-20 (compound 48f) shows no significant inhibition against CYP1A2, CYP2C9, and CYP2D6. However, ATR-IN-20 exhibits a weak inhibitory potency against CYP2C19 and CYP3A4 with IC₅₀ values of 1 μM^[1].

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

Cell Migration Assay ^[1]

Cell Line:

LoVo cells
Concentration:

0.03 μM, 0.1 μM, 0.3 μM, 1 μM, 3 μM
Incubation Time:

24 hours
Result:

Significantly inhibited migrating in a concentration-dependent manner.

In Vivo

ATR-IN-20 (compound 48f) shows a favorable pharmacokinetic profile with a bioavailability of 30.0% in SD rats, acceptable plasma protein binding (PPB), high permeability, and low risk of drug-drug interactions^[1].
Mean values of pharmacokinetic parameters of ATR-IN-20 (compound 48f) after an i.v. at 1 mg/kg in Sprague-Dawley Rats^[1].

Parameters	ATR-IN-20 (compound 48f)
T_1/2 (h)	1.32
MRT_0-inf (h)	1.45
MRT_0-t (h)	1.36
AUC_0-inf (ng·h·mL⁻¹)	1170
AUC_0-t (ng·h·mL⁻¹)	1160
CL (mL·kg⁻¹·min⁻¹)	14.2
Vdss (L·kg⁻¹)	1.24

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

Chemical Information

CAS No. 3012609-63-8
Molecular Weight 545.65
Formula C₂₉H₃₁N₅O₄S
SMILES

O=C(N1C(C)(C)C2=NC(C3=CC=CC4=C3C=CN4)=NC(N5[C@H](C)COCC5)=C2C1)C6=CC=CC(S(=O)(C)=O)=C6
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 (275 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]. Yinliang Qi, et al. Discovery of novel 7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidines as ATR inhibitors based on structure-based drug design. Eur J Med Chem. 2022 Nov 26;246:114945. [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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ATR-IN-20

All ATM/ATR Isoforms

All mTOR Isoforms