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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105880
CHEMBL2105880
Compound Name AVITRIPTAN FUMARATE
ChEMBL Synonyms BMS-180048-02 | AVITRIPTAN FUMARATE | BMS-180048
Max Phase 0
Trade Names
Molecular Formula C26H34N6O7S

Additional synonyms for CHEMBL2105880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c4ncncc4OC)c2c1.OC(=O) ...
Download SMILES
Standard InChI InChI=1S/C22H30N6O3S.C4H4O4/c1-23-32(29,30)15-17-5-6-20-19(1 ...
Download InChI
Standard InChI Key FMXXORRZIQGUIN-WLHGVMLRSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105880

Molecule Features

CHEMBL2105880 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:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105880. 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
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 0.989
CHEMBL2439 Myeloperoxidase Homo sapiens 0.969
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.499
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.455
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.280



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.998
CHEMBL2439 Myeloperoxidase Homo sapiens 0.994
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 0.993
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.979
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.705
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.470
CHEMBL2535 Glucose transporter Homo sapiens 0.387

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 CHEMBL2105880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMXXORRZIQGUIN-WLHGVMLRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105880



FDA SRS 2G25KE3954
PubChem 6439509
PubChem: Thomson Pharma 14764349

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