apatinib   

GtoPdb Ligand ID: 7648

Synonyms: YN968D1
apatinib is an approved drug (2014 (Chinese FDA))
Compound class: Synthetic organic
Comment: Apatinib is an orally bioavailable, small-molecule multitargeted tyrosine kinase inhibitor, with substantial inhibitory action against vascular endothelial growth factor receptor-2, but also inhibits c-Kit and c-SRC tyrosine kinases [3]. The investigational compound is used as the mesylate salt (PubChem CID 66577011).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 90.7
Molecular weight 397.19
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1Nc1cnccc1C
Isomeric SMILES N#CC1(CCCC1)c1ccc(cc1)NC(=O)c1cccnc1Nc1cnccc1C
InChI InChI=1S/C24H23N5O/c1-17-10-14-26-15-21(17)29-22-20(5-4-13-27-22)23(30)28-19-8-6-18(7-9-19)24(16-25)11-2-3-12-24/h4-10,13-15H,2-3,11-12H2,1H3,(H,27,29)(H,28,30)
InChI Key MGZNERAVOCFMCU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (2014 (Chinese FDA))
IUPAC Name
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(4-methylpyridin-3-yl)amino]pyridine-3-carboxamide
Synonyms
YN968D1
Comments
Apatinib is an orally bioavailable, small-molecule multitargeted tyrosine kinase inhibitor, with substantial inhibitory action against vascular endothelial growth factor receptor-2, but also inhibits c-Kit and c-SRC tyrosine kinases [3]. The investigational compound is used as the mesylate salt (PubChem CID 66577011).
Database Links
CAS Registry No. 811803-05-1 (source: SciFinder)
GtoPdb PubChem SID 223365983
PubChem CID 66577012
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Wikipedia Apatinib