CI-988   Click here for help

GtoPdb Ligand ID: 873

Synonyms: CI 988 | CI988 | PD 134308 | PD-134,308 | PD-134308
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 16
Topological polar surface area 149.62
Molecular weight 614.31
XLogP 4.68
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES O=C(NC(c1ccccc1)CNC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)CCC(=O)O
Isomeric SMILES O=C(N[C@H](c1ccccc1)CNC(=O)[C@@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)CCC(=O)O
InChI InChI=1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32?,35+/m0/s1
1. Dunlop J, Brammer N, Ennis C. (1996)
Pharmacological characterization of a Chinese hamster ovary cell line transfected with the human CCK-B receptor gene.
Neuropeptides, 30 (4): 359-63. [PMID:8914862]
2. Hughes J, Boden P, Costall B, Domeney A, Kelly E, Horwell DC, Hunter JC, Pinnock RD, Woodruff GN. (1990)
Development of a class of selective cholecystokinin type B receptor antagonists having potent anxiolytic activity.
Proc Natl Acad Sci USA, 87 (17): 6728-32. [PMID:1975695]