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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1505
CHEMBL1505
Compound Name ALMOTRIPTAN
ChEMBL Synonyms AXERT | LAS 31416 | PNU-180638E | ALMOTRIPTAN MALATE | LAS 31416 D,L-MALATE ACID | ALMOTRIPTAN | LAS-31416
Max Phase 4 (Approved)
Trade Names ALMOTRIPTAN MALATE | AXERT
Molecular Formula C17H25N3O2S

Additional synonyms for CHEMBL1505 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
Standard InChI InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(1 ...
Download InChI
Standard InChI Key WKEMJKQOLOHJLZ-UHFFFAOYSA-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


CHEMBL1505

Molecule Features

CHEMBL1505 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
Serotonin 1f (5-HT1f) receptor agonist Serotonin 1f (5-HT1f) receptor FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Migraine DisordersD008881EFO:0003821migraine disorder4ClinicalTrials
DailyMed
DailyMed
ATC

Clinical Data

ClinicalTrials.gov ALMOTRIPTAN
The Cochrane Collaboration ALMOTRIPTAN

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 CHEMBL1505. 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
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 0.999
CHEMBL228 Serotonin transporter Homo sapiens 0.989
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.980
CHEMBL313 Serotonin transporter Rattus norvegicus 0.970
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.900
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.833
CHEMBL2996 Protein kinase C delta Homo sapiens 0.562
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.365



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
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 1.000
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.995
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.991
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.981
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.977
CHEMBL228 Serotonin transporter Homo sapiens 0.972
CHEMBL313 Serotonin transporter Rattus norvegicus 0.950
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.947
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.892
CHEMBL2996 Protein kinase C delta Homo sapiens 0.797
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.535
CHEMBL4768 Acetylcholinesterase Bos taurus 0.416
CHEMBL1804 Somatostatin receptor 2 Homo sapiens 0.355
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.282

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
335.5 335.1667 2.2 6 56.41 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.48 2.3 .4 2 23 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL1505. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CC - Selective serotonin (5HT1) agonists
N02CC05 - almotriptan

ChemSpider ChemSpider:WKEMJKQOLOHJLZ-UHFFFAOYSA-N
DailyMed almotriptan malate
PubChem SID: 170465288 SID: 174006290 SID: 26748976
Wikipedia Almotriptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1505



ACToR 154323-57-6
Brenda 219715
ChEBI 520985
ChemicalBook CB7716603
DrugBank DB00918
DrugCentral 128
eMolecules 5852303
EPA CompTox Dashboard DTXSID5044289
FDA SRS 1O4XL5SN61
Guide to Pharmacology 7110
Human Metabolome Database HMDB0015054
IBM Patent System FAC03389AF45E2A165314BA3AF26335B
LINCS LSM-25659
MolPort MolPort-003-666-604
Nikkaji J1.076.916G
PharmGKB PA10246
PubChem 123606
PubChem: Drugs of the Future 12014867
PubChem: Thomson Pharma 14777713
SureChEMBL SCHEMBL1957
ZINC ZINC000000018087

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