chlordiazepoxide   

GtoPdb Ligand ID: 3370

Synonyms: chlordiazepoxide HCl | Librium® | Lygen®
chlordiazepoxide is an approved drug (FDA (1960))
Compound class: Synthetic organic
Comment: Chlordiazepoxide is a benzodiazepine drug. The structure shown here is the same as that shown in the INN document for this compound. However, chlordiazepoxide is also commonly represented in the literature with the structure shown by CID 2712.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.46
Molecular weight 299.08
XLogP 2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
Isomeric SMILES CNC1=Nc2ccc(cc2C(=[N+](C1)[O-])c1ccccc1)Cl
InChI InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
InChI Key ANTSCNMPPGJYLG-UHFFFAOYSA-N
References
1. Drummond AH, Hughes PJ, Ruiz-Larrea F, Joels LA. (1989)
Use of receptor antagonist in elucidating the mechanism of action of TRH in GH3 cells.
Ann. N. Y. Acad. Sci., 553: 197-204. [PMID:2566295]
2. Straub RE, Frech GC, Joho RH, Gershengorn MC. (1990)
Expression cloning of a cDNA encoding the mouse pituitary thyrotropin-releasing hormone receptor.
Proc. Natl. Acad. Sci. U.S.A., 87 (24): 9514-8. [PMID:2175902]