compound 37 [PMID: 16250654]

Ligand id: 2239

Name: compound 37 [PMID: 16250654]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 78.51
Molecular weight 497.25
XLogP 7.3
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Borthwick AD, Davies DE, Exall AM, Livermore DG, Sollis SL, Nerozzi F, Allen MJ, Perren M, Shabbir SS, Woollard PM, Wyatt PG. (2005)
2,5-diketopiperazines as potent, selective, and orally bioavailable oxytocin antagonists. 2. Synthesis, chirality, and pharmacokinetics.
J Med Chem, 48: 6956-6969. [PMID:16250654]