semaxanib   

GtoPdb Ligand ID: 5056

Synonyms: SU 5416 | SU5416 | VEGF receptor 2 kinase inhibitor III
Compound class: Synthetic organic
Comment: Semaxanib was a precursor in the development of the next generation kinase inhibitor ultimately approved as sunitinib.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 44.89
Molecular weight 238.11
XLogP 2.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2c(C1=Cc1[nH]c(cc1C)C)cccc2
Isomeric SMILES O=C1Nc2c(/C/1=C/c1[nH]c(cc1C)C)cccc2
InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
InChI Key WUWDLXZGHZSWQZ-WQLSENKSSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
International Nonproprietary Names
INN number INN
8004 semaxanib
Synonyms
SU 5416 | SU5416 | VEGF receptor 2 kinase inhibitor III
Database Links
CAS Registry No. 194413-58-6
ChEMBL Ligand CHEMBL276711
GtoPdb PubChem SID 178101750
PubChem CID 5329098
RCSB PDB Ligand X2M
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Wikipedia Semaxanib

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Tocris
SU 5416
Cat. No. 3037