almonertinib   Click here for help

GtoPdb Ligand ID: 11136

Synonyms: Ameile | Egfr T790M inhibitor HS-10296 | example 26 [WO2016054987A1] | HS10296
Approved drug
almonertinib is an approved drug (China (2020))
Compound class: Synthetic organic
Comment: Almonertinib (HS-10296) is an orally bioavailable, third generation inhibitor of the receptor tyrosine kinase epidermal growth factor receptor (EGFR) with activity at the EGFRT790M mutant [1]. In assays using triple-negative breast cancer MDA-MB-231 cells, HS-10296 inhibits signalling via the EGFR/PI3K/AKT pathway which results in reduced proliferation and induction of autophagy and apoptosis. HS-10296 was developed by Hansoh Pharmaceutical, and ex-China rights were licensed to EQRx in mid-2020.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 87.55
Molecular weight 525.29
XLogP 4.14
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CCN(C)C)C)OC
Isomeric SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C2CC2)c(cc1N(CCN(C)C)C)OC
InChI InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
InChI Key DOEOECWDNSEFDN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (China (2020))
IUPAC Name Click here for help
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
Synonyms Click here for help
Ameile | Egfr T790M inhibitor HS-10296 | example 26 [WO2016054987A1] | HS10296
Database Links Click here for help
CAS Registry No. 1899921-05-1 (source: PubChem)
GtoPdb PubChem SID 434122196
PubChem CID 121280087
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