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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:52 UTC
HMDB IDHMDB0015133
Secondary Accession Numbers
  • HMDB15133
Metabolite Identification
Common NameFrovatriptan
DescriptionFrovatriptan, also known as Frova (trade name), belongs to a class of medications known as 5-hydroxytryptamine agonists (triptan) (PMID: 18001261 ). It is widely indicated for the treatment of migraine headaches with or without aura in adults (PMID: 22900951 , 27103792 ). It works in the brain to relieve migraine symptoms including headache, pain, nausea, vomiting, sensitivity to light/sound. However, it is not used to treat patients with hemiplegic, ophthalmoplegic or basilar migraine. Frovatriptan binds with high affinity for serotonin 5-HT1B and 5-HT1D receptors, thereby relieving pain by narrowing blood vessels (PMID: 11735616 , 12517245 ). Patient’s may experience some side effects, especially who have heart or blood vessel disease. Frovatriptan is only found in individuals who have consumed or used this drug.
Structure
Data?1582753262
Synonyms
ValueSource
Allergo filmtablettenKegg
Frovatriptan succinateHMDB
3-Methylamino-6-carboxamido-1,2,3,4-tetrahydrocarbazoleHMDB
FrovelanHMDB
VML-251HMDB
AllegroHMDB
FrovaHMDB
(+)-(R)-5,6,7,8-Tetrahydro-6-(methylamino)carbazole-3-carboxamide succinate (1:1), monohydrateHMDB
Chemical FormulaC14H17N3O
Average Molecular Weight243.3043
Monoisotopic Molecular Weight243.137162181
IUPAC Name(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
Traditional Namefrovatriptan
CAS Registry Number158747-02-5
SMILES
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O
InChI Identifier
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
InChI KeyXPSQPHWEGNHMSK-SECBINFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indolecarboxamide derivative
  • Indolecarboxylic acid derivative
  • 3-alkylindole
  • Indole
  • Aralkylamine
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Azacycle
  • Secondary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.12 g/LNot Available
LogP0.9Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP1.2ALOGPS
logP1.08ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.54ChemAxon
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area70.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.84 m³·mol⁻¹ChemAxon
Polarizability27.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.95331661259
DarkChem[M-H]-158.8431661259
DeepCCS[M+H]+157.51830932474
DeepCCS[M-H]-155.1630932474
DeepCCS[M-2H]-188.93530932474
DeepCCS[M+Na]+163.98130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FrovatriptanCN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O4022.3Standard polar33892256
FrovatriptanCN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O2691.1Standard non polar33892256
FrovatriptanCN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O2991.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Frovatriptan,1TMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]22791.0Semi standard non polar33892256
Frovatriptan,1TMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]22653.5Standard non polar33892256
Frovatriptan,1TMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]23298.0Standard polar33892256
Frovatriptan,1TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C2813.7Semi standard non polar33892256
Frovatriptan,1TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C2591.6Standard non polar33892256
Frovatriptan,1TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C3559.1Standard polar33892256
Frovatriptan,1TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C2741.0Semi standard non polar33892256
Frovatriptan,1TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C2505.1Standard non polar33892256
Frovatriptan,1TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C3371.6Standard polar33892256
Frovatriptan,2TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C2821.1Semi standard non polar33892256
Frovatriptan,2TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C2736.1Standard non polar33892256
Frovatriptan,2TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C3234.5Standard polar33892256
Frovatriptan,2TMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2742.8Semi standard non polar33892256
Frovatriptan,2TMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2587.7Standard non polar33892256
Frovatriptan,2TMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C3023.3Standard polar33892256
Frovatriptan,2TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]22720.8Semi standard non polar33892256
Frovatriptan,2TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]22762.7Standard non polar33892256
Frovatriptan,2TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]23195.9Standard polar33892256
Frovatriptan,2TMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2792.9Semi standard non polar33892256
Frovatriptan,2TMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2620.9Standard non polar33892256
Frovatriptan,2TMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C3306.3Standard polar33892256
Frovatriptan,3TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2802.8Semi standard non polar33892256
Frovatriptan,3TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2726.0Standard non polar33892256
Frovatriptan,3TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2963.4Standard polar33892256
Frovatriptan,3TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C2790.3Semi standard non polar33892256
Frovatriptan,3TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C2838.4Standard non polar33892256
Frovatriptan,3TMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1[NH]2)[Si](C)(C)C3091.8Standard polar33892256
Frovatriptan,3TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2709.2Semi standard non polar33892256
Frovatriptan,3TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2717.7Standard non polar33892256
Frovatriptan,3TMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C2896.0Standard polar33892256
Frovatriptan,4TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2817.9Semi standard non polar33892256
Frovatriptan,4TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2831.1Standard non polar33892256
Frovatriptan,4TMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C)[Si](C)(C)C2834.1Standard polar33892256
Frovatriptan,1TBDMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]23016.1Semi standard non polar33892256
Frovatriptan,1TBDMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]22900.1Standard non polar33892256
Frovatriptan,1TBDMS,isomer #1CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]23381.4Standard polar33892256
Frovatriptan,1TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3068.1Semi standard non polar33892256
Frovatriptan,1TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C2845.9Standard non polar33892256
Frovatriptan,1TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3639.4Standard polar33892256
Frovatriptan,1TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C2972.3Semi standard non polar33892256
Frovatriptan,1TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C2745.9Standard non polar33892256
Frovatriptan,1TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C3444.1Standard polar33892256
Frovatriptan,2TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3281.9Semi standard non polar33892256
Frovatriptan,2TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3232.2Standard non polar33892256
Frovatriptan,2TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3378.1Standard polar33892256
Frovatriptan,2TBDMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3188.2Semi standard non polar33892256
Frovatriptan,2TBDMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3082.4Standard non polar33892256
Frovatriptan,2TBDMS,isomer #2CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3176.1Standard polar33892256
Frovatriptan,2TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]23192.1Semi standard non polar33892256
Frovatriptan,2TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]23223.6Standard non polar33892256
Frovatriptan,2TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]23311.3Standard polar33892256
Frovatriptan,2TBDMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3236.7Semi standard non polar33892256
Frovatriptan,2TBDMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3101.8Standard non polar33892256
Frovatriptan,2TBDMS,isomer #4CN([C@@H]1CCC2=C(C1)C1=CC(C(N)=O)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3382.2Standard polar33892256
Frovatriptan,3TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3444.8Semi standard non polar33892256
Frovatriptan,3TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3401.7Standard non polar33892256
Frovatriptan,3TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3231.6Standard polar33892256
Frovatriptan,3TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3507.4Semi standard non polar33892256
Frovatriptan,3TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3519.0Standard non polar33892256
Frovatriptan,3TBDMS,isomer #2CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2)[Si](C)(C)C(C)(C)C3315.2Standard polar33892256
Frovatriptan,3TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3339.9Semi standard non polar33892256
Frovatriptan,3TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3367.7Standard non polar33892256
Frovatriptan,3TBDMS,isomer #3CN[C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C3148.1Standard polar33892256
Frovatriptan,4TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3658.3Semi standard non polar33892256
Frovatriptan,4TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3634.0Standard non polar33892256
Frovatriptan,4TBDMS,isomer #1CN([C@@H]1CCC2=C(C1)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3169.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Frovatriptan GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3690000000-20d2133e95fbc6b1f4142017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Frovatriptan 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 - Frovatriptan 10V, Positive-QTOFsplash10-0006-0190000000-fc527e672048d9bf866c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 20V, Positive-QTOFsplash10-004i-0490000000-09182e67659519af87e72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 40V, Positive-QTOFsplash10-0l1i-0910000000-81f4aa818323e96b54642016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 10V, Negative-QTOFsplash10-0006-0090000000-bd79ad698f8bd9fbb84b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 20V, Negative-QTOFsplash10-0006-2490000000-4632cbf11a6dc353d2cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 40V, Negative-QTOFsplash10-0006-9200000000-948170ac23122892a5ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 10V, Positive-QTOFsplash10-0006-0090000000-168fda82142bf345541b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 20V, Positive-QTOFsplash10-002f-0090000000-3dac4efa84856ab164862021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 40V, Positive-QTOFsplash10-000i-0910000000-bdfabb283d321aa1d9e32021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 10V, Negative-QTOFsplash10-0006-0090000000-932ee60351365d51e6112021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 20V, Negative-QTOFsplash10-0006-1190000000-c3fd5753f8f9a8a098eb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Frovatriptan 40V, Negative-QTOFsplash10-0006-4910000000-8fac1192455fd2253b722021-10-11Wishart 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 DB00998 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00998 details
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 IDDB00998
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70378
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFrovatriptan
METLIN IDNot Available
PubChem Compound77992
PDB IDNot Available
ChEBI ID350328
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 References
  1. Easthope SE, Goa KL: Frovatriptan. CNS Drugs. 2001;15(12):969-76; discussion 977-8. [PubMed:11735616 ]
  2. Balbisi EA: Frovatriptan succinate, a 5-HT1B/1D receptor agonist for migraine. Int J Clin Pract. 2004 Jul;58(7):695-705. [PubMed:15311727 ]
  3. Balbisi EA: Frovatriptan: a review of pharmacology, pharmacokinetics and clinical potential in the treatment of menstrual migraine. Ther Clin Risk Manag. 2006 Sep;2(3):303-8. [PubMed:18360605 ]
  4. Elkind AH, Wade A, Ishkanian G: Pharmacokinetics of frovatriptan in adolescent migraineurs. J Clin Pharmacol. 2004 Oct;44(10):1158-65. [PubMed:15342617 ]
  5. Markus F, Mikko K: Frovatriptan review. Expert Opin Pharmacother. 2007 Dec;8(17):3029-33. [PubMed:18001261 ]
  6. Jhee SS, Shiovitz T, Crawford AW, Cutler NR: Pharmacokinetics and pharmacodynamics of the triptan antimigraine agents: a comparative review. Clin Pharmacokinet. 2001;40(3):189-205. [PubMed:11327198 ]
  7. Sanford M: Frovatriptan: a review of its use in the acute treatment of migraine. CNS Drugs. 2012 Sep 1;26(9):791-811. doi: 10.2165/11209380-000000000-00000. [PubMed:22900951 ]
  8. Cady RK, Farmer K: Managing migraine by patient profile: role of frovatriptan. Patient Prefer Adherence. 2016 Apr 5;10:501-10. doi: 10.2147/PPA.S85795. eCollection 2016. [PubMed:27103792 ]
  9. Goldstein J: Frovatriptan: a review. Expert Opin Pharmacother. 2003 Jan;4(1):83-93. doi: 10.1517/14656566.4.1.83. [PubMed:12517245 ]

Enzymes

General function:
Involved in monooxygenase 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 oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Easthope SE, Goa KL: Frovatriptan. CNS Drugs. 2001;15(12):969-76; discussion 977-8. [PubMed:11735616 ]
  2. Buchan P, Keywood C, Wade A, Ward C: Clinical pharmacokinetics of frovatriptan. Headache. 2002 Apr;42 Suppl 2:S54-62. [PubMed:12028321 ]
  3. Buchan P, Wade A, Ward C, Oliver SD, Stewart AJ, Freestone S: Frovatriptan: a review of drug-drug interactions. Headache. 2002 Apr;42 Suppl 2:S63-73. [PubMed:12028322 ]
  4. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:
HTR1B
Uniprot ID:
P28222
Molecular weight:
43567.5
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Balbisi EA: Frovatriptan succinate, a 5-HT1B/1D receptor agonist for migraine. Int J Clin Pract. 2004 Jul;58(7):695-705. [PubMed:15311727 ]
  3. Comer MB: Pharmacology of the selective 5-HT(1B/1D) agonist frovatriptan. Headache. 2002 Apr;42 Suppl 2:S47-53. [PubMed:12028320 ]
  4. Parsons AA, Raval P, Smith S, Tilford N, King FD, Kaumann AJ, Hunter J: Effects of the novel high-affinity 5-HT(1B/1D)-receptor ligand frovatriptan in human isolated basilar and coronary arteries. J Cardiovasc Pharmacol. 1998 Aug;32(2):220-4. [PubMed:9700983 ]
  5. Easthope SE, Goa KL: Frovatriptan. CNS Drugs. 2001;15(12):969-76; discussion 977-8. [PubMed:11735616 ]
  6. Dodick DW, Sandrini G, Williams P: Use of the sustained pain-free plus no adverse events endpoint in clinical trials of triptans in acute migraine. CNS Drugs. 2007;21(1):73-82. [PubMed:17190530 ]
  7. Tfelt-Hansen P, De Vries P, Saxena PR: Triptans in migraine: a comparative review of pharmacology, pharmacokinetics and efficacy. Drugs. 2000 Dec;60(6):1259-87. [PubMed:11152011 ]
  8. Deleu D, Hanssens Y: Current and emerging second-generation triptans in acute migraine therapy: a comparative review. J Clin Pharmacol. 2000 Jul;40(7):687-700. [PubMed:10883409 ]
  9. Markus F, Mikko K: Frovatriptan review. Expert Opin Pharmacother. 2007 Dec;8(17):3029-33. [PubMed:18001261 ]
  10. Balbisi EA: Frovatriptan: a review of pharmacology, pharmacokinetics and clinical potential in the treatment of menstrual migraine. Ther Clin Risk Manag. 2006 Sep;2(3):303-8. [PubMed:18360605 ]
  11. Elkind AH, Wade A, Ishkanian G: Pharmacokinetics of frovatriptan in adolescent migraineurs. J Clin Pharmacol. 2004 Oct;44(10):1158-65. [PubMed:15342617 ]
  12. Buchan P, Wade A, Ward C, Oliver SD, Stewart AJ, Freestone S: Frovatriptan: a review of drug-drug interactions. Headache. 2002 Apr;42 Suppl 2:S63-73. [PubMed:12028322 ]
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:
HTR1D
Uniprot ID:
P28221
Molecular weight:
41906.4
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  2. Easthope SE, Goa KL: Frovatriptan. CNS Drugs. 2001;15(12):969-76; discussion 977-8. [PubMed:11735616 ]
  3. Comer MB: Pharmacology of the selective 5-HT(1B/1D) agonist frovatriptan. Headache. 2002 Apr;42 Suppl 2:S47-53. [PubMed:12028320 ]
  4. Tfelt-Hansen P, De Vries P, Saxena PR: Triptans in migraine: a comparative review of pharmacology, pharmacokinetics and efficacy. Drugs. 2000 Dec;60(6):1259-87. [PubMed:11152011 ]
  5. Deleu D, Hanssens Y: Current and emerging second-generation triptans in acute migraine therapy: a comparative review. J Clin Pharmacol. 2000 Jul;40(7):687-700. [PubMed:10883409 ]
  6. Jahnichen S, Radtke OA, Pertz HH: Involvement of 5-HT1B receptors in triptan-induced contractile responses in guinea-pig isolated iliac artery. Naunyn Schmiedebergs Arch Pharmacol. 2004 Jul;370(1):54-63. Epub 2004 Jun 8. [PubMed:15185063 ]
  7. Balbisi EA: Frovatriptan succinate, a 5-HT1B/1D receptor agonist for migraine. Int J Clin Pract. 2004 Jul;58(7):695-705. [PubMed:15311727 ]
  8. Parsons AA, Raval P, Smith S, Tilford N, King FD, Kaumann AJ, Hunter J: Effects of the novel high-affinity 5-HT(1B/1D)-receptor ligand frovatriptan in human isolated basilar and coronary arteries. J Cardiovasc Pharmacol. 1998 Aug;32(2):220-4. [PubMed:9700983 ]
  9. Balbisi EA: Frovatriptan: a review of pharmacology, pharmacokinetics and clinical potential in the treatment of menstrual migraine. Ther Clin Risk Manag. 2006 Sep;2(3):303-8. [PubMed:18360605 ]
  10. Elkind AH, Wade A, Ishkanian G: Pharmacokinetics of frovatriptan in adolescent migraineurs. J Clin Pharmacol. 2004 Oct;44(10):1158-65. [PubMed:15342617 ]
  11. Buchan P, Wade A, Ward C, Oliver SD, Stewart AJ, Freestone S: Frovatriptan: a review of drug-drug interactions. Headache. 2002 Apr;42 Suppl 2:S63-73. [PubMed:12028322 ]