IQM-97423   

GtoPdb Ligand ID: 876

Synonyms: IQM-97,423
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 126.64
Molecular weight 558.3
XLogP 3.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(C)(C)C)NC(C(=O)NC1CCCN2C1CC(=O)N(C2=O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
Isomeric SMILES O=C(NC(C)(C)C)N[C@H](C(=O)N[C@@H]1CCCN2[C@H]1CC(=O)N(C2=O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C31H38N6O4/c1-31(2,3)35-29(40)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(39)33-24-14-9-15-36-26(24)17-27(38)37(30(36)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,39)(H2,34,35,40)/t24-,25+,26+/m1/s1
InChI Key JQMXXJDAKTTXOB-ZNZIZOMTSA-N
References
1. Latorre M, Bartolomé-Nebreda JM, García-López MT, González-Muñiz R, Herranz R, Del Río J, Cenarruzabeitia E. (2004)
Pharmacological study of IQM-97,423, a potent and selective CCK1 receptor antagonist with protective effect in experimental acute pancreatitis.
Pharmacology, 72 (2): 68-76. [PMID:15331911]