olverembatinib   Click here for help

GtoPdb Ligand ID: 10630

Synonyms: compound 10a [PMID: 23301703] | GZD-824 | GZD824 | HQP-1351 | HQP1351
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Olverembatinib (HQP1351; formerly GZD824) is a novel third-generation, orally bioavailable kinase inhibitor with activity against a broad spectrum of Bcr-Abl mutants including the T315I resistance mutation [1-2]. The chemical structure for GZD824 is identical to that submitted to the WHO for the INN olverembatinib. GZD824's structure and use was first claimed in a patent from the Guangzhou Institute of Biomedicine and Health [3], but it is now being progressed by Ascentage Pharma and HealthQuest Pharma.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 77.15
Molecular weight 532.22
XLogP 5.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
Isomeric SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
InChI InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
InChI Key TZKBVRDEOITLRB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
International Nonproprietary Names Click here for help
INN number INN
11221 olverembatinib
Synonyms Click here for help
compound 10a [PMID: 23301703] | GZD-824 | GZD824 | HQP-1351 | HQP1351
Database Links Click here for help
CAS Registry No. 1257628-77-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL2316582
GtoPdb PubChem SID 404859077
PubChem CID 51038269
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