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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1279
CHEMBL1279
Compound Name FROVATRIPTAN
ChEMBL Synonyms MIGARD | Frova | FROVATRIPTAN | SB 209509-AX | MYLATRIP | VML 251 | FROVATRIPTAN SUCCINATE
Max Phase 4 (Approved)
Trade Names MIGARD | MYLATRIP | FROVATRIPTAN SUCCINATE | Frova
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL1279 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)N
Standard InChI InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4 ...
Download InChI
Standard InChI Key XPSQPHWEGNHMSK-SECBINFHSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1279

Molecule Features

CHEMBL1279 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1b (5-HT1b) receptor agonist Serotonin 1b (5-HT1b) receptor FDA
Serotonin 1d (5-HT1d) receptor agonist Serotonin 1d (5-HT1d) receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain2ClinicalTrials
Migraine DisordersD008881EFO:0003821migraine disorder4ATC
ClinicalTrials

Clinical Data

ClinicalTrials.gov FROVATRIPTAN
The Cochrane Collaboration FROVATRIPTAN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1279. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3530 Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens 1.000
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 1.000
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.980
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.784
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.630
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.328
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 0.283



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 1.000
CHEMBL3530 Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens 1.000
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.996
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.995
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.867
CHEMBL4506 NAD-dependent deacetylase sirtuin 1 Homo sapiens 0.701
CHEMBL5366 Poly [ADP-ribose] polymerase 2 Homo sapiens 0.325
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.319

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
243.3 243.1372 1.34 2 70.91 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.38 .93 -1.92 2 18 0.74

Structural Alerts

There are no structural alerts for CHEMBL1279

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CC - Selective serotonin (5HT1) agonists
N02CC07 - frovatriptan

ChemSpider ChemSpider:XPSQPHWEGNHMSK-SECBINFHSA-N
DailyMed frovatriptan succinate
Wikipedia Frovatriptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1279



ACToR 158747-02-5
BindingDB 50073689
ChEBI 134991
DrugBank DB00998
DrugCentral 1251
EPA CompTox Dashboard DTXSID0023080
FDA SRS H82Q2D5WA7
Guide to Pharmacology 7191
Human Metabolome Database HMDB0015133
IBM Patent System 22F6B87D019F2CB219687E59907CE55E
Nikkaji J1.042.045H
PharmGKB PA164754891
PubChem 77992
PubChem: Drugs of the Future 12014901
PubChem: Thomson Pharma 14749650 15221001
SureChEMBL SCHEMBL34410
ZINC ZINC000000018635

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XPSQPHWEGNHMSK-SECBINFHSA-N spacer
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