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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL601773
CHEMBL601773
Compound Name DIHYDROERGOCRISTINE
ChEMBL Synonyms Dihydroergocristine Mesylate | GNF-Pf-3462 | DIHYDROERGOCRISTINE
Max Phase 0
Trade Names
Molecular Formula C35H41N5O5

Additional synonyms for CHEMBL601773 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N( ...
Download SMILES
Standard InChI InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12- ...
Download InChI
Standard InChI Key DEQITUUQPICUMR-HJPBWRTMSA-N

Sources

  • DrugMatrix
  • Novartis Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL601773

Molecule Features

CHEMBL601773 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC
ATC

Clinical Data

ClinicalTrials.gov DIHYDROERGOCRISTINE
The Cochrane Collaboration DIHYDROERGOCRISTINE

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
611.7 611.3108 2.72 5 118.21 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
9.61 7.22 6.55 6.33 3 45 0.41

Structural Alerts

There are no structural alerts for CHEMBL601773

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AE - Ergot alkaloids
C04AE54 - dihydroergocristine, combinations

C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AE - Ergot alkaloids
C04AE04 - dihydroergocristine

ChemSpider ChemSpider:DEQITUUQPICUMR-HJPBWRTMSA-N
PubChem SID: 124883203 SID: 124883205 SID: 144205574 SID: 144206666 SID: 26751531 SID: 50104109 SID: 50104110 SID: 90341070

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL601773



ACToR 17479-19-5 11024-29-6
BindingDB 50390992
ChEBI 59912
DrugBank DB13345
DrugCentral 887
EPA CompTox Dashboard DTXSID3046322
FDA SRS 05D48LUM4Z
IBM Patent System EAE48D44A6D4CB964465C1ECF869F5BD
LINCS LSM-4200
Metabolights MTBLC59912
Nikkaji J984I
PubChem 107715
PubChem: Thomson Pharma 14838672
SureChEMBL SCHEMBL146691
ZINC ZINC000003995616

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