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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL350221
CHEMBL350221
Compound Name OXITRIPTAN
ChEMBL Synonyms OXITRIPTAN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C11H12N2O3

Additional synonyms for CHEMBL350221 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
Standard InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8( ...
Download InChI
Standard InChI Key LDCYZAJDBXYCGN-VIFPVBQESA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL350221

Molecule Features

CHEMBL350221 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
DEPRESSIVE DISORDERD003866EFO:0003761UNIPOLAR DEPRESSION4ATC

Clinical Data

ClinicalTrials.gov OXITRIPTAN
The Cochrane Collaboration OXITRIPTAN

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 CHEMBL350221. 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
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL2439 Myeloperoxidase Homo sapiens 0.992
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.990
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.964
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.960
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.910
CHEMBL4273 cGMP-dependent protein kinase 1 beta Homo sapiens 0.906
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.870
CHEMBL4105 Serotonin 1d (5-HT1d) receptor Sus scrofa 0.839
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.837
CHEMBL4101 cAMP-dependent protein kinase alpha-catalytic subunit Homo sapiens 0.829
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.816
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.807
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.773
CHEMBL3032 Protein kinase N2 Homo sapiens 0.725
CHEMBL4575 Dual-specificity tyrosine-phosphorylation regulated kinase 3 Homo sapiens 0.650
CHEMBL4554 Neurokinin 2 receptor Rattus norvegicus 0.642
CHEMBL5794 Serine/threonine-protein kinase Sgk2 Homo sapiens 0.574
CHEMBL5818 Serine/threonine-protein kinase PRKX Homo sapiens 0.562
CHEMBL3231 Rho-associated protein kinase 1 Homo sapiens 0.457



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 1.000
CHEMBL4077 Melanocortin receptor 1 Mus musculus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 0.999
CHEMBL3636 Neuromedin B receptor Homo sapiens 0.996
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 0.992
CHEMBL2439 Myeloperoxidase Homo sapiens 0.991
CHEMBL1983 Serotonin 1d (5-HT1d) receptor Homo sapiens 0.989
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.970
CHEMBL4516 Serine/threonine-protein kinase MRCK-A Homo sapiens 0.960
CHEMBL4575 Dual-specificity tyrosine-phosphorylation regulated kinase 3 Homo sapiens 0.957
CHEMBL5794 Serine/threonine-protein kinase Sgk2 Homo sapiens 0.942
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 0.925
CHEMBL4273 cGMP-dependent protein kinase 1 beta Homo sapiens 0.921
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.911
CHEMBL2801 CaM kinase II delta Homo sapiens 0.897
CHEMBL4105 Serotonin 1d (5-HT1d) receptor Sus scrofa 0.868
CHEMBL3829 CaM kinase II gamma Homo sapiens 0.847
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.810
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.810

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
220.2 220.0848 -1.55 3 99.34 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 9.64 -.29 -2.8 2 16 0.5

Structural Alerts

There are 1 structural alerts for CHEMBL350221. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX01 - oxitriptan

ChemSpider ChemSpider:LDCYZAJDBXYCGN-VIFPVBQESA-N
PubChem SID: 11111290 SID: 124890389 SID: 144204624 SID: 144208230 SID: 170466308 SID: 17388954 SID: 26752894 SID: 50105515 SID: 50105516 SID: 56463305 SID: 90340691
Wikipedia 5-Hydroxytryptophan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL350221



BindingDB 50403163
Brenda 37865 1372 4119 2540 12762
ChEBI 58266 17780
DrugBank DB02959
DrugCentral 4006
eMolecules 1938110 711800
EPA CompTox Dashboard DTXSID1025437
FDA SRS C1LJO185Q9
Guide to Pharmacology 4671
Human Metabolome Database HMDB0000472
IBM Patent System 9CA521A7D0AB1EEA8C3E753FD27E6BEE
KEGG Ligand C00643
Mcule MCULE-7974218863 MCULE-1328548007
Metabolights MTBLC58266 MTBLC17780
MolPort MolPort-002-507-275
Nikkaji J4.572A
PDBe 4PQ
PubChem 6971044 439280
PubChem: Drugs of the Future 49684260
PubChem: Thomson Pharma 14749139 15121408 15220427
Rhea 58266
SureChEMBL SCHEMBL43243
ZINC ZINC000000895330

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