[3H]devazepide   

GtoPdb Ligand ID: 3476

Synonyms: [3H]-devazepide
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 77.56
Molecular weight 408.16
XLogP 4.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cc2c([nH]1)cccc2)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
Isomeric SMILES O=C(c1cc2c([nH]1)cccc2)NC1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
InChI Key NFHRQQKPEBFUJK-UHFFFAOYSA-N
References
1. Chang RS, Lotti VJ, Chen TB, Kunkel KA. (1986)
Characterization of the binding of [3H]-(+/-)-L-364,718: a new potent, nonpeptide cholecystokinin antagonist radioligand selective for peripheral receptors.
Mol. Pharmacol., 30 (3): 212-7. [PMID:3018478]