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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2111076
CHEMBL2111076
Compound Name HEPTAMINOL
ChEMBL Synonyms HEPTAMINOL HYDROCHLORIDE | HEPTAMINOL
Max Phase 0
Trade Names
Molecular Formula C8H19NO

Additional synonyms for CHEMBL2111076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(N)CCCC(C)(C)O
Standard InChI InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3
Standard InChI Key LREQLEBVOXIEOM-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2111076

Molecule Features

CHEMBL2111076 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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

Clinical Data

ClinicalTrials.gov HEPTAMINOL
The Cochrane Collaboration HEPTAMINOL

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
145.3 145.1467 1.27 4 46.25 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.07 .78 -2.22 0 10 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL2111076. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01D - VASODILATORS USED IN CARDIAC DISEASES
C01DX - Other vasodilators used in cardiac diseases
C01DX08 - heptaminol

ChemSpider ChemSpider:LREQLEBVOXIEOM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2111076



ACToR 372-66-7
Brenda 193115
ChEBI 94362
DrugCentral 1361
eMolecules 715128
EPA CompTox Dashboard DTXSID4048484
IBM Patent System AB763C40C23853215B126F858BBC344D
LINCS LSM-5026
Mcule MCULE-7476869058
MolPort MolPort-001-791-773
Nikkaji J22.271B
PubChem 3590
PubChem: Thomson Pharma 16935506
SureChEMBL SCHEMBL152610

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