compound 57 [PMID: 20121197]

Ligand id: 6550

Name: compound 57 [PMID: 20121197]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 137.7
Molecular weight 516.22
XLogP 7.48
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl N-(2-{[(2-methylpropyl)amino]methyl}phenyl)carbamate
Database Links
ChEMBL Ligand CHEMBL597557
GtoPdb PubChem SID 178103164
PubChem CID 46233650
Search Google for chemical match using the InChIKey QGLTXLFHFVMPJH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QGLTXLFHFVMPJH
Search UniChem for chemical match using the InChIKey QGLTXLFHFVMPJH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QGLTXLFHFVMPJH
Comments
Compound 57 [PMID: 20121197] [2] is a potent inhibitor of the serine protease activity of blood clotting factor IXa. Factor IXa inhibition is a novel mechanism with the potential to provide alternative effective anticoagulants for clinical use [1].