This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- 1,2-Benzodiazepine
- DrugBank Accession Number
- DB12537
- Background
Benzodiazepine is under investigation for the prevention of Delirium and C.Surgical Procedure; Cardiac. Benzodiazepine has been investigated for the treatment of Obesity, Sleep Apnea, Obstructive, and Disorders of Gallbladder, Biliary Tract and Pancrease.
- Type
- Small Molecule
- Groups
- Approved, Investigational
- Structure
Structure for 1,2-Benzodiazepine (DB12537)
- Weight
- Average: 144.177
Monoisotopic: 144.068748266 - Chemical Formula
- C9H8N2
- Synonyms
- 1H-1,2-Benzodiazepine
- Benzodiazepine
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGABA(A) Receptor positive allosteric modulatorHumans UGABA(A) Receptor Benzodiazepine Binding Site ligandHumans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareAbametapir The serum concentration of 1,2-Benzodiazepine can be increased when it is combined with Abametapir. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with 1,2-Benzodiazepine. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with 1,2-Benzodiazepine. Agomelatine The risk or severity of CNS depression can be increased when Agomelatine is combined with 1,2-Benzodiazepine. Alfentanil The risk or severity of adverse effects can be increased when Alfentanil is combined with 1,2-Benzodiazepine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodiazepines
- Sub Class
- Not Available
- Direct Parent
- Benzodiazepines
- Alternative Parents
- Benzenoids / Hydrazones / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodiazepine / Hydrazone / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M0Q7802G2B
- CAS number
- 264-60-8
- InChI Key
- SVUOLADPCWQTTE-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H
- IUPAC Name
- 1H-1,2-benzodiazepine
- SMILES
- N1N=CC=CC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 134664
- PubChem Substance
- 347828763
- ChemSpider
- 118687
- ChEMBL
- CHEMBL4297264
- Wikipedia
- Benzodiazepine
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Completed Not Available Disorders of Gallbladder, Biliary Tract and Pancrease 1 4 Completed Treatment Acute Disease / Psychomotor Agitation 1 4 Completed Treatment Anesthetics Adverse Reaction 1 4 Completed Treatment Forearm Injuries / Nerve Block / Orthopedic Surgery / Trauma / Upper Extremity 1 4 Completed Treatment Generalized Anxiety Disorder / Panic Disorder / Post Traumatic Stress Disorder (PTSD) / Social Anxiety Disorder (SAD) 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.02 mg/mL ALOGPS logP 2.9 ALOGPS logP 2.12 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 5.55 Chemaxon pKa (Strongest Basic) 16.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 24.39 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 47.81 m3·mol-1 Chemaxon Polarizability 15.19 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-016u-1900000000-ca9da93e2bcecbf338ff Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-1c19edfd98283dee1782 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-3756f973c696c275b5b6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-b55e17f5b1281316e319 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-66c3959463a15e49368d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-3900000000-d5e03b34e32b5b60e8e8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4900000000-4ef2ebd6616a6a34edfb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.2158001 predictedDarkChem Lite v0.1.0 [M-H]- 124.05391 predictedDeepCCS 1.0 (2019) [M+H]+ 128.4089001 predictedDarkChem Lite v0.1.0 [M+H]+ 127.44581 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.40224 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein group
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Positive allosteric modulator
- Curator comments
- The GABA(A) receptor is pentameric (i.e. comprising 5 subunit proteins) and therefore has a multitude of potential isoforms. The above target is a collection of all possible GABA(A) subunits that may participate in the formation of the pentameric receptor and is not meant to imply direct a drug-protein interaction for each individual subunit.
- General Function
- Inhibitory extracellular ligand-gated ion channel activity
- Specific Function
- Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine...
Components:
References
- Sigel E, Steinmann ME: Structure, function, and modulation of GABA(A) receptors. J Biol Chem. 2012 Nov 23;287(48):40224-31. doi: 10.1074/jbc.R112.386664. Epub 2012 Oct 4. [Article]
- Zhu S, Noviello CM, Teng J, Walsh RM Jr, Kim JJ, Hibbs RE: Structure of a human synaptic GABAA receptor. Nature. 2018 Jul;559(7712):67-72. doi: 10.1038/s41586-018-0255-3. Epub 2018 Jun 27. [Article]
- Kind
- Protein group
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Ligand
- Curator comments
- Benzodiazepines modulate GABA(A) function by binding at the interface between alpha (α) and gamma (γ) subunits. Of the 6 α-subunits, only 4 (α-1, -2, -3, and -5) participate in the formation of this binding site. The above target is a collection of all α- and γ-subunits that are known to participate in the formation of the benzodiazepine binding site.
- General Function
- Inhibitory extracellular ligand-gated ion channel activity
- Specific Function
- Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine...
Components:
References
- Sigel E, Steinmann ME: Structure, function, and modulation of GABA(A) receptors. J Biol Chem. 2012 Nov 23;287(48):40224-31. doi: 10.1074/jbc.R112.386664. Epub 2012 Oct 4. [Article]
- Zhu S, Noviello CM, Teng J, Walsh RM Jr, Kim JJ, Hibbs RE: Structure of a human synaptic GABAA receptor. Nature. 2018 Jul;559(7712):67-72. doi: 10.1038/s41586-018-0255-3. Epub 2018 Jun 27. [Article]
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Vitamin d3 25-hydroxylase activity
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
- Gene Name
- CYP3A4
- Uniprot ID
- P08684
- Uniprot Name
- Cytochrome P450 3A4
- Molecular Weight
- 57342.67 Da
References
- Rendic S: Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448. [Article]
Drug created at October 20, 2016 22:45 / Updated at April 21, 2021 06:21