sacibertinib   Click here for help

GtoPdb Ligand ID: 12090

Synonyms: Example 161 [WO2011153942A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for sacibertinib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a tyrosine kinase inhibitor and antineoplastic. This same chemical structure is claimed in patent WO2011153942A1 [1]. Inventions of this patent are described as inhibitors of erbB family receptor tyrosine kinases, in particular of EGFR and Her2 (ERBB2).
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 121.63
Molecular weight 598.21
XLogP 3.44
No. Lipinski's rules broken 1
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Canonical SMILES N#Cc1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1ccccn1)cc(c(c2)O[C@H]1CCOC1)NC(=O)/C=C/CN(C)C
Isomeric SMILES [C@@H]1(CCOC1)Oc1cc2ncc(C#N)c(Nc3ccc(OCc4ncccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChI InChI=1S/C32H31ClN6O4/c1-39(2)12-5-7-31(40)38-28-15-25-27(16-30(28)43-24-10-13-41-20-24)36-18-21(17-34)32(25)37-22-8-9-29(26(33)14-22)42-19-23-6-3-4-11-35-23/h3-9,11,14-16,18,24H,10,12-13,19-20H2,1-2H3,(H,36,37)(H,38,40)/b7-5+/t24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12300 sacibertinib
Synonyms Click here for help
Example 161 [WO2011153942A1]
Database Links Click here for help
CAS Registry No. 1351941-69-9 (source: WHO INN record)
GtoPdb PubChem SID 472319212
PubChem CID 89496273
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UniChem Compound Search for chemical match using the InChIKey ZGYIXVSQHOKQRZ-COIATFDQSA-N
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