GW-5823   

GtoPdb Ligand ID: 865

Synonyms: GW 5823 | GW5823
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 98.84
Molecular weight 587.25
XLogP 5.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)N(C(=O)CN1C(=O)C(Cc2[nH]nc3c2cccc3)C(=O)N(c2c1cccc2)c1ccccc1)C(C)C
Isomeric SMILES COc1ccc(cc1)N(C(=O)CN1C(=O)C(Cc2[nH]nc3c2cccc3)C(=O)N(c2c1cccc2)c1ccccc1)C(C)C
InChI InChI=1S/C35H33N5O4/c1-23(2)39(25-17-19-26(44-3)20-18-25)33(41)22-38-31-15-9-10-16-32(31)40(24-11-5-4-6-12-24)35(43)28(34(38)42)21-30-27-13-7-8-14-29(27)36-37-30/h4-20,23,28H,21-22H2,1-3H3,(H,36,37)
InChI Key LGYKPDHARJMLQN-UHFFFAOYSA-N
References
1. Henke BR, Aquino CJ, Birkemo LS, Croom DK, Dougherty Jr RW, Ervin GN, Grizzle MK, Hirst GC, James MK, Johnson MF et al.. (1997)
Optimization of 3-(1H-indazol-3-ylmethyl)-1,5-benzodiazepines as potent, orally active CCK-A agonists.
J. Med. Chem., 40 (17): 2706-25. [PMID:9276016]