JMV3008   

GtoPdb Ligand ID: 5872

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 109.98
Molecular weight 603.3
XLogP 7.29
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1)OC)n1c(nnc1n1cc(c2c1cccc2)CC)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1
Isomeric SMILES COc1ccc(c(c1)OC)n1c(nnc1n1cc(c2c1cccc2)CC)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1
InChI InChI=1S/C35H37N7O3/c1-4-22-21-41(30-14-8-6-11-26(22)30)35-40-39-33(42(35)31-16-15-24(44-2)19-32(31)45-3)29(38-34(43)28-13-9-17-36-28)18-23-20-37-27-12-7-5-10-25(23)27/h5-8,10-12,14-16,19-21,28-29,36-37H,4,9,13,17-18H2,1-3H3,(H,38,43)/t28-,29+/m0/s1
InChI Key YAWJYESYIAWFJX-URLMMPGGSA-N
References
1. Moulin A, Demange L, Bergé G, Gagne D, Ryan J, Mousseaux D, Heitz A, Perrissoud D, Locatelli V, Torsello A et al.. (2007)
Toward potent ghrelin receptor ligands based on trisubstituted 1,2,4-triazole structure. 2. Synthesis and pharmacological in vitro and in vivo evaluations.
J. Med. Chem., 50 (23): 5790-806. [PMID:17927165]