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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2020-02-26 21:41:39 UTC
HMDB IDHMDB0015452
Secondary Accession Numbers
  • HMDB15452
Metabolite Identification
Common NameMephentermine
DescriptionMephentermine, also known as mefenterdrin, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Mephentermine is a drug which is used to maintain blood pressure in hypotensive states. Based on a literature review a significant number of articles have been published on Mephentermine.
Structure
Data?1582753298
Synonyms
ValueSource
MefenterdrinHMDB
MefenterminHMDB
MephenterdrineHMDB
MephenterdrinumHMDB
MephetedrineHMDB
N-MethylphentermineHMDB
Mephentermine sulfateHMDB
Mephentermine sulfate (2:1)HMDB
Sulfate, mephentermineHMDB
Chemical FormulaC11H17N
Average Molecular Weight163.2594
Monoisotopic Molecular Weight163.136099549
IUPAC Namemethyl(2-methyl-1-phenylpropan-2-yl)amine
Traditional Namemephentermine
CAS Registry Number100-92-5
SMILES
CNC(C)(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
InChI KeyRXQCGGRTAILOIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.46 g/LNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP10(2.54) g/LALOGPS
logP10(2.52) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Basic)10.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.12 m³·mol⁻¹ChemAxon
Polarizability19.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.10931661259
DarkChem[M-H]-135.91431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mephentermine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-8c3c568ff7b141e82b012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mephentermine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 10V, Positive-QTOFsplash10-03di-0900000000-7fbb7fb99f2d339289532016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 20V, Positive-QTOFsplash10-03l0-8900000000-62be0ae63bdc0982b01e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 40V, Positive-QTOFsplash10-00r6-9500000000-e9d86f6c0cc07b0336962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 10V, Negative-QTOFsplash10-03di-0900000000-002195af1ec0efd4f4c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 20V, Negative-QTOFsplash10-03di-0900000000-d021eee6ec55d6d378e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 40V, Negative-QTOFsplash10-060r-9500000000-d43e492568a1fea50d992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 10V, Positive-QTOFsplash10-03dl-5900000000-b6b6be55e6fbad9406bd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 20V, Positive-QTOFsplash10-0006-9000000000-9cf81189fbf7c0b912c12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 40V, Positive-QTOFsplash10-0006-9000000000-5753edd1af91b0220ba12021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 10V, Negative-QTOFsplash10-03di-0900000000-ae405858691fb08fe2d82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 20V, Negative-QTOFsplash10-03ec-3900000000-02a92f93c57d545d02c82021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mephentermine 40V, Negative-QTOFsplash10-0006-9000000000-d08927f07128de074d552021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01365 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01365 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01365
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3549
KEGG Compound IDC07889
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMephentermine
METLIN IDNot Available
PubChem Compound3677
PDB IDNot Available
ChEBI ID775185
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This alpha-adrenergic receptor mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system. Its effect is mediated by G(q) and G(11) proteins
Gene Name:
ADRA1A
Uniprot ID:
P35348
Molecular weight:
51486.0
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Ahlquist RP: Present state of alpha- and beta-adrenergic drugs I. The adrenergic receptor. Am Heart J. 1976 Nov;92(5):661-4. [PubMed:10722 ]