Ligand id: 1009

Name: A192621

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 97.33
Molecular weight 558.27
XLogP 6.54
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. von Geldern TW, Tasker AS, Sorensen BK, Winn M, Szczepankiewicz BG, Dixon DB, Chiou WJ, Wang L, Wessale JL, Adler A, Marsh KC, Nguyen B, Opgenorth TJ. (1999)
Pyrrolidine-3-carboxylic acids as endothelin antagonists. 4. Side chain conformational restriction leads to ETBselectivity.
J. Med. Chem., 42: 3668-3678. [PMID:10479298]