pyrotinib

Ligand id: 9662

Name: pyrotinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 112.4
Molecular weight 582.21
XLogP 4.47
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
Synonyms
compound 12 [PMID: 28115222] | SHR-1258 | SHR1258
Comments
Pyrotinib (SHR1258) is an orally administered, irreversible inhibitor of the tyrosine kinase activities of the EGFR (HER1), HER2 and HER4 [1-2]. It is claimed as example 5 in patent US20120165352 [3].
Database Links
BindingDB Ligand 139991
CAS Registry No. 1269662-73-8 (source: PubChem)
ChEMBL Ligand CHEMBL3647420
GtoPdb PubChem SID 348353621
PubChem CID 51039030
Search Google for chemical match using the InChIKey SADXACCFNXBCFY-IYNHSRRRSA-N
Search Google for chemicals with the same backbone SADXACCFNXBCFY
Search UniChem for chemical match using the InChIKey SADXACCFNXBCFY-IYNHSRRRSA-N
Search UniChem for chemicals with the same backbone SADXACCFNXBCFY