pamufetinib   Click here for help

GtoPdb Ligand ID: 10460

Synonyms: TAS-115 | TAS115
Compound class: Synthetic organic
Comment: Pamufetinib (TAS-115) is a dual MET/VEGFR2(KDR) receptor tyrosine kinase inhibitor [1]. It was designed by Taiho Pharmaceutical as a potential anticancer drug [2]. It is a Type 1 ATP competitive inhibitor.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 133.67
Molecular weight 518.14
XLogP 4.32
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CNC(=O)c1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)NC(=S)NC(=O)Cc1ccccc1
Isomeric SMILES CNC(=O)c1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)NC(=S)NC(=O)Cc1ccccc1
InChI InChI=1S/C27H23FN4O4S/c1-29-26(34)19-14-18-21(15-24(19)35-2)30-11-10-22(18)36-23-9-8-17(13-20(23)28)31-27(37)32-25(33)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,29,34)(H2,31,32,33,37)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
TAS-115 | TAS115
Database Links Click here for help
BindingDB Ligand 50146163
CAS Registry No. 1190836-34-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL3764045
GtoPdb PubChem SID 385612220
PubChem CID 44247727
Search Google for chemical match using the InChIKey ORRNXRYWGDUDOG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ORRNXRYWGDUDOG
UniChem Compound Search for chemical match using the InChIKey ORRNXRYWGDUDOG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ORRNXRYWGDUDOG-UHFFFAOYSA-N