pirotinib   Click here for help

GtoPdb Ligand ID: 12612

Synonyms: example 18 [WO2012027960A1] | KBP-5209 | KBP5209
Compound class: Synthetic organic
Comment: Pirotinib (KBP-5209) inhibits EGFR, ERBB2 (HER2), and ERBB4 (HER4) [1]. It was developed for anti-tumour potential.
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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 8
Topological polar surface area 78.32
Molecular weight 510
XLogP 2.57
No. Lipinski's rules broken 1
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Canonical SMILES C=CC(=O)NC1=CC2=C(N=CN=C2C=C1OCC3CC4(CCN(C)CC4)C3)NC5=CC=C(C(=C5)Cl)F
Isomeric SMILES CN1CCC2(CC1)CC(C2)COC3=C(C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)F)Cl)NC(=O)C=C
InChI InChI=1S/C27H29ClFN5O2/c1-3-25(35)33-23-11-19-22(30-16-31-26(19)32-18-4-5-21(29)20(28)10-18)12-24(23)36-15-17-13-27(14-17)6-8-34(2)9-7-27/h3-5,10-12,16-17H,1,6-9,13-15H2,2H3,(H,33,35)(H,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 18 [WO2012027960A1] | KBP-5209 | KBP5209
Database Links Click here for help
BindingDB Ligand 333466
GtoPdb PubChem SID 479821402
PubChem CID 56933206
Search Google for chemical match using the InChIKey KJBZQIKLKWQVLL-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KJBZQIKLKWQVLL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KJBZQIKLKWQVLL-UHFFFAOYSA-N