Ligand id: 2151

Name: AC-7954

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 29.54
Molecular weight 329.12
XLogP 5.44
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Croston GE, Olsson R, Currier EA, Burstein ES, Weiner D, Nash N, Severance D, Allenmark SG, Thunberg L, Ma JN, Mohell N, O'Dowd B, Brann MR, Hacksell U. (2002)
Discovery of the first nonpeptide agonist of the GPR14/urotensin-II receptor: 3-(4-chlorophenyl)-3-(2- (dimethylamino)ethyl)isochroman-1-one (AC-7954).
J. Med. Chem., 45: 4950-4953. [PMID:12408704]
2. Lehmann F, Currier EA, Olsson R, Hacksell U, Luthman K. (2005)
Isochromanone-based urotensin-II receptor agonists.
Bioorg. Med. Chem., 13 (8): 3057-68. [PMID:15781415]