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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL137743
CHEMBL137743
Compound Name
ChEMBL Synonyms N-Acetyldopamine Monohydrate
Max Phase 0
Trade Names
Molecular Formula C10H13NO3

Additional synonyms for CHEMBL137743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)NCCc1ccc(O)c(O)c1
Standard InChI InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3, ...
Download InChI
Standard InChI Key OFSAJYZMIPNPHE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL137743

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
195.2 195.0895 0.78 3 69.56 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.8 - -.38 -.38 1 14 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL137743. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OFSAJYZMIPNPHE-UHFFFAOYSA-N
PubChem SID: 11110791 SID: 50105825 SID: 85230923

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL137743



ACToR 2494-12-4
BindingDB 50035608
Brenda 3353 205739 50123 126664
ChEBI 125678
EPA CompTox Dashboard DTXSID70179656
Human Metabolome Database HMDB0041943
IBM Patent System 0C7F05E8600E311021761D4894E56F42
LINCS LSM-37245
Metabolights MTBLC125678
MolPort MolPort-000-395-595
Nikkaji J366.440F
PDBe 7DP
PubChem 100526
PubChem: Thomson Pharma 14993182
Rhea 125678
SureChEMBL SCHEMBL328568
ZINC ZINC000000402700

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