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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28278
CHEMBL28278
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13NO2

Additional synonyms for CHEMBL28278 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(N)Cc1ccc(O)c(O)c1
Standard InChI InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11- ...
Download InChI
Standard InChI Key KSRGADMGIRTXAF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28278

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 1.15 2 66.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.7 10.09 .4 -2.02 1 12 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL28278. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSRGADMGIRTXAF-UHFFFAOYSA-N
Wikipedia Alpha-Methyldopamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28278



ACToR 555-64-6 3583-05-9
Human Metabolome Database HMDB60807
IBM Patent System 2FCEE1E09E6BF712445AE911BF44E2E0
MolPort MolPort-004-318-659
Nikkaji J354.283A
PubChem 17005
PubChem: Thomson Pharma 15147118
SureChEMBL SCHEMBL633687

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