compound 101 [PMID: 21596927]

Ligand id: 8437

Name: compound 101 [PMID: 21596927]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 84.73
Molecular weight 466.17
XLogP 6.01
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Synonyms
cmpd101 | Takeda compound 101
Database Links
GtoPdb PubChem SID 252166647
PubChem CID 11677079
RCSB PDB Ligand QRW
Search Google for chemical match using the InChIKey WFOVEDJTASPCIR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WFOVEDJTASPCIR
Search UniChem for chemical match using the InChIKey WFOVEDJTASPCIR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WFOVEDJTASPCIR
Comments
Compound 101 is an inhibitor of the beta adrenergic receptor kinase 1 (aka GRK2, gene symbol ADRBK1) and beta adrenergic receptor kinase 2 (aka GRK3, gene symbol ADRBK2) [3]. Compound 101 is one of the chemical structures covered by patent WO2007034846 A1 [1].