tafetinib   

GtoPdb Ligand ID: 9921

Synonyms: SIM-010603 | SIM010603
Compound class: Synthetic organic
Comment: Tafetinib (SIM010603) is an orally active inhibitor of multiple receptor tyrosine kinases (RTKs) that was developed as an antineoplatic agent [1]. Some of its main targets are KIT, VEGFR, PDGFRβ, RET, and FLT3. It produces anti-angiogenic and anti-tumor effects in vitro and in vivo.
Tafetinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 77.23
Molecular weight 424.23
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(CCNC(=O)c1c(C)[nH]c2c1CCCC2=C1C(=O)Nc2c1cc(F)cc2)CC
Isomeric SMILES CCN(CCNC(=O)c1c(C)[nH]c2c1CCC/C/2=C\1/C(=O)Nc2c1cc(F)cc2)CC
InChI InChI=1S/C24H29FN4O2/c1-4-29(5-2)12-11-26-23(30)20-14(3)27-22-16(20)7-6-8-17(22)21-18-13-15(25)9-10-19(18)28-24(21)31/h9-10,13,27H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,31)/b21-17-
InChI Key KGSRYTUWXUESJK-FXBPSFAMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(7Z)-N-[2-(diethylamino)ethyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
Synonyms
SIM-010603 | SIM010603
Database Links
BindingDB Ligand 50399535
CAS Registry No. 1032265-57-8 (source: PubChem)
ChEMBL Ligand CHEMBL2180602
GtoPdb PubChem SID 363894215
PubChem CID 56935577
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