Details of the Drug

General Information of Drug (ID: DMKBZDP)

Drug Name
PMID27607364-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 284.74
Topological Polar Surface Area (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Clearance
The clearance of drug is 20 to 30 mL/min in young adults [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 2 - 5 days [2]
Metabolism
The drug is metabolized via the CYP3A4 and 2C19 to the active metabolite N-desmethyldiazepam [3]
Vd
The volume of distribution (Vd) of drug is 0.8-1.0 L/kg [1]
Chemical Identifiers
Formula
C16H13ClN2O
IUPAC Name
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Canonical SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
AAOVKJBEBIDNHE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3016
ChEBI ID
CHEBI:49575
CAS Number
439-14-5
DrugBank ID
DB00829
TTD ID
D0N9DS
ACDINA ID
D00190

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Translocator protein (TSPO) TTPTXIN TSPO_HUMAN Ligand [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An FDA phase I clinical trial of quinacrine sterilization (QS). Int J Gynaecol Obstet. 2003 Oct;83 Suppl 2:S45-9.
2 Electronic Medicines Compendium: Diazepam Tablets BP 2mg Monograph
3 FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
4 Translocator protein (TSPO) ligands for the diagnosis or treatment of neurodegenerative diseases: a patent review (2010-2015; part 1).Expert Opin Ther Pat. 2016 Nov;26(11):1325-1351.
5 Translocator protein (18 kDa) mediates the pro-growth effects of diazepam on Ehrlich tumor cells in vivo. Eur J Pharmacol. 2010 Jan 25;626(2-3):131-8.
6 Comparison of five benzodiazepine-receptor agonists on buprenorphine-induced mu-opioid receptor regulation. J Pharmacol Sci. 2009 May;110(1):36-46.
7 Effects of the combination of metyrapone and oxazepam on cocaine and food self-administration in rats. Pharmacol Biochem Behav. 2008 Nov;91(1):181-9.
8 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2879).
10 Effects of benzodiazepines and non-benzodiazepine compounds on the GABA-induced response in frog isolated sensory neurones. Br J Pharmacol. 1989 Nov;98(3):735-40.
11 New hypnotics: perspectives from sleep physiology. Vertex. 2007 Jul-Aug;18(74):294-9.