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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:51:47 UTC
Update Date2019-07-23 06:35:20 UTC
HMDB IDHMDB0041988
Secondary Accession Numbers
  • HMDB41988
Metabolite Identification
Common NamePinazepam
DescriptionPinazepam, also known as domar or duna, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Hypotension may be combated by the use of norepinephrine or metaraminol. Pinazepam (marketed under the brand name Pinazepam and Duna) is a drug which is a benzodiazepine. Pinazepam is a moderately basic compound (based on its pKa). Pinazepam is a potentially toxic compound. Flumazenil (Anexate) is a competitive benzodiazepine receptor antagonist that can be used as an antidote for benzodiazepine overdose. In particular, flumazenil is very effective at reversing the CNS depression associated with benzodiazepines but is less effective at reversing respiratory depression. It is recommended only if benzodiazepines have been taken in combination with other drugs that may benefit from decontamination. Benzodiazepines bind nonspecifically to benzodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects affects muscle relaxation, anticonvulsant activity, motor coordination, and memory.
Structure
Data?1563863720
Synonyms
ValueSource
DomarKegg
7-Chloro-1-propargyl-5-phenyl-2H-1,4-benzodiazepin-2-oneHMDB
DunaHMDB
7-Chloro-5-phenyl-1-propargyl-1,4-benzodiazepin-2- oneHMDB
PropazepamHMDB
Tedec meiji brand OF pinazepamHMDB
Chemical FormulaC18H13ClN2O
Average Molecular Weight308.762
Monoisotopic Molecular Weight308.071640755
IUPAC Name7-chloro-5-phenyl-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
Traditional Namedomar
CAS Registry Number52463-83-9
SMILES
ClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChI KeyMFZOSKPPVCIFMT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub Class1,4-benzodiazepines
Direct Parent1,4-benzodiazepines
Alternative Parents
Substituents
  • 1,4-benzodiazepine
  • Alpha-amino acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ketimine
  • Lactam
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Acetylide
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organic oxygen compound
  • Imine
  • Organochloride
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point141 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0092 g/LALOGPS
logP3.39ALOGPS
logP3.3ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.39 m³·mol⁻¹ChemAxon
Polarizability31.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01sr-2390000000-b224741c246756c0175dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-3eb297a3502ccdc2de60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0049000000-dc5dcf2f56e20813f80cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-8690000000-f833528472f2928d8792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-460dc05944c53c34b2f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029000000-5453ce494352c682c37dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kyi-8090000000-21ce788ebd206691d6f0Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a59-2296000000-c948231536d3e1dee7cdSpectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13335
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID36899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPinazepam
METLIN IDNot Available
PubChem Compound40391
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available