PD-140548   

GtoPdb Ligand ID: 904

Synonyms: PD 140548 | PD-140,548 | PD140548
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 120.52
Molecular weight 557.29
XLogP 5.45
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(NC(=O)C(Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccccc1
Isomeric SMILES OC(=O)C[C@H](NC(=O)[C@](Cc1c[nH]c2c1cccc2)(NC(=O)OC1C2CC3CC1CC(C2)C3)C)Cc1ccccc1
InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33+/m1/s1
InChI Key PGOLWKTUHWHYJS-KUAXMQRVSA-N
References
1. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN. (1993)
Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.
J Med Chem, 36: 552-565. [PMID:7684452]
2. Singh L, Field MJ, Hill DR, Horwell DC, McKnight AT, Roberts E, Tang KW, Woodruff GN. (1995)
Peptoid CCK receptor antagonists: pharmacological evaluation of CCKA, CCKB and mixed CCKA/B receptor antagonists.
Eur. J. Pharmacol., 286 (2): 185-91. [PMID:8605955]