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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742428
CHEMBL1742428
Compound Name DONITRIPTAN
ChEMBL Synonyms F-11356 | DONITRIPTAN
Max Phase 2
Trade Names
Molecular Formula C23H25N5O2

Additional synonyms for CHEMBL1742428 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCc1c[nH]c2ccc(OCC(=O)N3CCN(CC3)c4ccc(cc4)C#N)cc12
Standard InChI InChI=1S/C23H25N5O2/c24-8-7-18-15-26-22-6-5-20(13-21(18)22)3 ...
Download InChI
Standard InChI Key SOHCKWZVTCTQBG-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742428

Molecule Features

CHEMBL1742428 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
G protein-coupled receptor 44 antagonist G protein-coupled receptor 44 Other Other
Serotonin 1b (5-HT1b) receptor agonist Serotonin 1b (5-HT1b) receptor PubMed
Serotonin 1d (5-HT1d) receptor agonist Serotonin 1d (5-HT1d) receptor PubMed

Clinical Data

ClinicalTrials.gov DONITRIPTAN
The Cochrane Collaboration DONITRIPTAN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742428. 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
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL228 Serotonin transporter Homo sapiens 0.935
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.893
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.271



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 1.000
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.996
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.940
CHEMBL228 Serotonin transporter Homo sapiens 0.908
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.873

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
403.5 403.2008 2.27 6 98.38 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.45 1.45 -.69 3 30 0.66

Structural Alerts

There are no structural alerts for CHEMBL1742428

Compound Cross References

ChemSpider ChemSpider:SOHCKWZVTCTQBG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742428



ACToR 170912-52-4
EPA CompTox Dashboard DTXSID20168974
FDA SRS 70968BVH2J
Guide to Pharmacology 39
IBM Patent System 4C8517C95C0EF26A66A6AB26CE8FE893
LINCS LSM-45430
PubChem 197706
PubChem: Thomson Pharma 14781450
SureChEMBL SCHEMBL1388876
ZINC ZINC000000579168

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