compound 1a [PMID: 17556356]

Ligand id: 2833

Name: compound 1a [PMID: 17556356]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 16.96
Molecular weight 332.23
XLogP 7.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Kallen J, Lattmann R, Beerli R, Blechschmidt A, Blommers MJ, Geiser M, Ottl J, Schlaeppi JM, Strauss A, Fournier B. (2007)
Crystal structure of human estrogen-related receptor alpha in complex with a synthetic inverse agonist reveals its novel molecular mechanism.
J. Biol. Chem., 282 (32): 23231-9. [PMID:17556356]