orantinib   Click here for help

GtoPdb Ligand ID: 7816

Synonyms: SU-6668 | TSU-68
PDB Ligand
Compound class: Synthetic organic
Comment: Orantinib is a multi-kinase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 82.19
Molecular weight 310.13
XLogP 1.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCc1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cccc2
Isomeric SMILES OC(=O)CCc1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cccc2
InChI InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
InChI Key NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
International Nonproprietary Names Click here for help
INN number INN
9267 orantinib
Synonyms Click here for help
SU-6668 | TSU-68
Database Links Click here for help
CAS Registry No. 252916-29-3
ChEMBL Ligand CHEMBL274654
GtoPdb PubChem SID 223366147
PubChem CID 5329099
RCSB PDB Ligand SU6
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Tocris
SU 6668
Cat. No. 3335