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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110755
CHEMBL2110755
Compound Name AVITRIPTAN
ChEMBL Synonyms BMS-180048-02 | BMS-180048 | AVITRIPTAN FUMARATE
Max Phase 0
Trade Names
Molecular Formula C22H30N6O3S

Additional synonyms for CHEMBL2110755 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c4ncncc4OC)c2c1
Standard InChI InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18 ...
Download InChI
Standard InChI Key WRZVGHXUPBWIOO-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110755

Molecule Features

CHEMBL2110755 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AVITRIPTAN
The Cochrane Collaboration AVITRIPTAN

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
458.6 458.21 1.77 9 103.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.32 7.57 .09 -.56 3 32 0.5

Structural Alerts

There are 1 structural alerts for CHEMBL2110755. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WRZVGHXUPBWIOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110755



ACToR 151140-96-4
EPA CompTox Dashboard DTXSID60164718
FDA SRS 6RS056L04P
IBM Patent System EBDA1F11DDC2045AB5BE3D84F86416F4
Nikkaji J739.343A
PubChem 133081
PubChem: Thomson Pharma 14833723
SureChEMBL SCHEMBL147315
ZINC ZINC000000600434

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