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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31088
CHEMBL31088
Compound Name DEOXIEPINEPHRINE
ChEMBL Synonyms N-Methyl Dopamine Hydrochlorie | N-Methyldopamine Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C9H13NO2

Additional synonyms for CHEMBL31088 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCc1ccc(O)c(O)c1
Standard InChI InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12 ...
Download InChI
Standard InChI Key NGKZFDYBISXGGS-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31088

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
167.2 167.0946 1.2 3 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 10.37 .46 -2.16 1 12 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL31088. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGKZFDYBISXGGS-UHFFFAOYSA-N
PubChem SID: 11111083 SID: 124879903 SID: 26755669 SID: 90341311
Wikipedia Deoxyepinephrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31088



ACToR 501-15-5
BindingDB 81489
Brenda 94337 93325 50136
ChEBI 10554
eMolecules 1014498
EPA CompTox Dashboard DTXSID10198205
FDA SRS R7339QLN1C
Human Metabolome Database HMDB0041888 HMDB0032020
IBM Patent System 4B43E5F8F4B1C0030AAE92E98D02202A
KEGG Ligand C07453
Nikkaji J6.117D
PubChem 4382
PubChem: Thomson Pharma 14967997
SureChEMBL SCHEMBL67772
ZINC ZINC000001530781

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