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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:51:47 UTC
Update Date2019-01-11 20:02:10 UTC
HMDB IDHMDB0041988
Secondary Accession Numbers
  • HMDB41988
Metabolite Identification
Common NamePinazepam
DescriptionPinazepam (marketed under the brand name Domar and Duna) is a drug which is a benzodiazepine. It possesses anxiolytic, anticonvulsant, sedative and skeletal muscle relaxant properties.
Structure
Data?1547236930
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- oneMeSH
PropazepamMeSH
Tedec meiji brand OF pinazepamMeSH
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
DescriptionThis compound 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01sr-2390000000-b224741c246756c0175dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-3eb297a3502ccdc2de60JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0049000000-dc5dcf2f56e20813f80cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-8690000000-f833528472f2928d8792JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-460dc05944c53c34b2f0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029000000-5453ce494352c682c37dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kyi-8090000000-21ce788ebd206691d6f0JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0a59-2296000000-c948231536d3e1dee7cdJSpectraViewer | MoNA
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available