compound 42 [PMID: 26938474]

Ligand id: 9085

Name: compound 42 [PMID: 26938474]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 48.99
Molecular weight 289.12
XLogP 4.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Borthwick JA, Ancellin N, Bertrand SM, Bingham RP, Carter PS, Chung CW, Churcher I, Dodic N, Fournier C, Francis PL et al.. (2016)
Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J. Med. Chem., 59 (6): 2452-67. [PMID:26938474]