vepafestinib   Click here for help

GtoPdb Ligand ID: 11678

Synonyms: example 85 [US20180009818A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for vepafestinib from WHO Proposed list 125 of July 2021. This mapped to PubChem CID 134164132. The structure was first submitted to PubChem as an extraction from a Taiho Pharmaceutical patent [1]. Vepafestinib is claimed as a RET kinase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 107.53
Molecular weight 474.24
XLogP 2.41
No. Lipinski's rules broken 0
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Canonical SMILES COCc1ccc(cc1)NC(=O)c1c(C#CCN2CCOCC2)n(c2c1c(N)ncn2)C1(C)CC1
Isomeric SMILES Nc1c2c(ncn1)n(c(c2C(=O)Nc1ccc(cc1)COC)C#CCN1CCOCC1)C1(CC1)C
InChI InChI=1S/C26H30N6O3/c1-26(9-10-26)32-20(4-3-11-31-12-14-35-15-13-31)21(22-23(27)28-17-29-24(22)32)25(33)30-19-7-5-18(6-8-19)16-34-2/h5-8,17H,9-16H2,1-2H3,(H,30,33)(H2,27,28,29)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11748 vepafestinib
Synonyms Click here for help
example 85 [US20180009818A1]
Database Links Click here for help
BindingDB Ligand 311633
CAS Registry No. 2129515-96-2 (source: WHO INN record)
GtoPdb PubChem SID 442878704
PubChem CID 134164132
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