SB-436811   Click here for help

GtoPdb Ligand ID: 2164

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 44.81
Molecular weight 449.16
XLogP 4.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCCOc1ccc(cc1)CN1CCC(C1)NC(=O)c1ccc(c(c1)Cl)Cl)C
Isomeric SMILES CN(CCCOc1ccc(cc1)CN1CC[C@@H](C1)NC(=O)c1ccc(c(c1)Cl)Cl)C
InChI InChI=1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
InChI Key AMSSIFVGNFEEFU-IBGZPJMESA-N
References
1. Jin J, Dhanak D, Knight SD, Widdowson K, Aiyar N, Naselsky D, Sarau HM, Foley JJ, Schmidt DB, Bennett CD et al.. (2005)
Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists.
Bioorg Med Chem Lett, 15 (13): 3229-32. [PMID:15936190]