sunvozertinib   Click here for help

GtoPdb Ligand ID: 11672

Synonyms: Example 52 [WO2019149164A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for sunvozertinib from WHO Proposed list 125, in which it is described as a tyrosine kinase inhibitor with proposed antineoplastic action. This mapped to PubChem CID 139377809. Sunvozertinib is one of the compounds that are claimed in Dizal (Jiangsu) Pharmaceutical's patent WO2019149164A1 as ERBB/BTK inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 114.88
Molecular weight 583.25
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)Nc2cc(Cl)c(cc2C(O)(C)C)F)c(cc1N1CC[C@H](C1)N(C)C)OC
Isomeric SMILES Clc1c(cc(c(Nc2nc(ncc2)Nc2c(cc(c(c2)NC(=O)C=C)N2C[C@@H](CC2)N(C)C)OC)c1)C(C)(C)O)F
InChI InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1
InChI Key BTMKEDDEMKKSEF-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
International Nonproprietary Names Click here for help
INN number INN
11819 sunvozertinib
Synonyms Click here for help
Example 52 [WO2019149164A1]
Database Links Click here for help
CAS Registry No. 2370013-12-8 (source: WHO INN record)
GtoPdb PubChem SID 442878698
PubChem CID 139377809
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