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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1732
CHEMBL1732
Compound Name DIHYDROERGOTAMINE
ChEMBL Synonyms DIHYDROERGOTAMINE | DIHYDROERGOTAMINE MESILATE | DIERGO | D.H.E. 45 | Dihydroergotamine Methanesulfonate | TONOPAN | DIHYDROERGOTAMINE MESYLATE | DIHYDERGOT
Max Phase 4 (Approved)
Trade Names D.H.E. 45 | DIERGO | DIHYDERGOT | DIHYDROERGOTAMINE MESYLATE | TONOPAN
Molecular Formula C33H37N5O5

Additional synonyms for CHEMBL1732 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C ...
Download SMILES
Standard InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28 ...
Download InChI
Standard InChI Key LUZRJRNZXALNLM-JGRZULCMSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1732

Molecule Features

CHEMBL1732 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1d (5-HT1d) receptor agonist Serotonin 1d (5-HT1d) receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Migraine DisordersD008881EFO:0003821migraine disorder4ATC
ATC
ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov DIHYDROERGOTAMINE
The Cochrane Collaboration DIHYDROERGOTAMINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
583.7 583.2795 2.08 4 118.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.64 7.22 5.69 5.47 3 43 0.43

Structural Alerts

There are no structural alerts for CHEMBL1732

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CA - Ergot alkaloids
N02CA51 - dihydroergotamine, combinations

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02C - ANTIMIGRAINE PREPARATIONS
N02CA - Ergot alkaloids
N02CA01 - dihydroergotamine

ChemSpider ChemSpider:LUZRJRNZXALNLM-JGRZULCMSA-N
DailyMed dihydroergotamine mesylate
PubChem SID: 104171355 SID: 124883195 SID: 144204372 SID: 170465012 SID: 26751735 SID: 50104427 SID: 90341683
Wikipedia Dihydroergotamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1732



ACToR 511-12-6
BindingDB 50295557
Brenda 201322
ChEBI 4562
DrugBank DB00320
DrugCentral 888
EPA CompTox Dashboard DTXSID6045614
FDA SRS 436O5HM03C
Guide to Pharmacology 121
Human Metabolome Database HMDB0014465
IBM Patent System CDACB9C59DA83E8C0C7670A83E1B5171
KEGG Ligand C07798
LINCS LSM-3619
Metabolights MTBLC4562
Nikkaji J6.263D
PDBe 2GM
PharmGKB PA164743028
PubChem 10531
PubChem: Thomson Pharma 14935810 14788984
SureChEMBL SCHEMBL44931
ZINC ZINC000003978005

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