compound 1a [PMID: 23597791]

Ligand id: 8881

Name: compound 1a [PMID: 23597791]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 154.11
Molecular weight 455.05
XLogP 4.92
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Liu Y, Esteva-Font C, Yao C, Phuan PW, Verkman AS, Anderson MO. (2013)
1,1-Difluoroethyl-substituted triazolothienopyrimidines as inhibitors of a human urea transport protein (UT-B): new analogs and binding model.
Bioorg. Med. Chem. Lett., 23 (11): 3338-41. [PMID:23597791]