2421122-61-2

Name	Benzamide, 4-[[2-amino-6-[(3-chloro-4-fluorophenyl)amino]-9H-purin-9-yl]methyl]-N-(2-aminophenyl)-
CAS	2421122-61-2
Molecular Formula	C25H20ClFN8O
Molecular Weight	502.93
MOL File	2421122-61-2.mol

Synonyms

HDAC-IN-45 Benzamide, 4-[[2-amino-6-[(3-chloro-4-fluorophenyl)amino]-9H-purin-9-yl]methyl]-N-(2-aminophenyl)-

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Chemical Properties

density	1.52±0.1 g/cm3(Predicted)
pka	13.08±0.70(Predicted)

Hazard Information

Uses

HDAC-IN-45 (Compound 14) is a small molecule HDAC inhibitor and has anticancer activity, also can forms a hydrogen bond with residue Y303. HDAC-IN-45 (Compound 14) has substantial inhibitory effects towards HDAC1, 2 and 3 isoforms with IC50 values of 0.108, 0.585 and 0.563 μM respectively[1].

in vivo

HDAC-IN-45 (Compound 14) (25 mg/kg or 50mg/kg; i.p.; every day) exhibits a potent antitumor efficacy in human MDA-MB-231 breast cancer xenograft mouse model^[1].

Animal Model:	Human MDA-MB-231 breast cancer xenograft mouse model^[1]
Dosage:	25 mg/kg or 50mg/kg
Administration:	25 mg/kg or 50mg/kg; i.p.; every day.
Result:	Exhibited a potent antitumor efficacy.

IC 50

HDAC1: 0.108 μM (IC₅₀); HDAC2: 0.585 μM (IC₅₀); HDAC3: 0.563 μM μM (IC₅₀); HDAC6: ﹥10 μM (IC₅₀); HDAC8: 6.81 μM (IC₅₀)

References

[1] Kunal Nepali, et al. Purine/purine isoster based scaffolds as new derivatives of benzamide class of HDAC inhibitors. Eur J Med Chem. 2020 Jun 15;196:112291. DOI:10.1016/j.ejmech.2020.112291

Supplier

Shanghai Beckham Medical Technology Co., Ltd

Telephone 13816613772

Websitehttps://www.chemicalbook.com/ShowSupplierProductsList16976/0_EN.htm

Tianjin Kailiqi Biotechnology Co., Ltd.

Telephone 15076683720

Websitehttp://www.cw-bio.com

TargetMol Chemicals Inc.

Telephone 15002134094

Websitehttps://www.targetmol.cn/

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