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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL593019
CHEMBL593019
Compound Name PYRIDOXAMINE
ChEMBL Synonyms Pyridoxamine
Max Phase 0
Trade Names
Molecular Formula C8H12N2O2

Additional synonyms for CHEMBL593019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(CO)c(CN)c1O
Standard InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2 ...
Download InChI
Standard InChI Key NHZMQXZHNVQTQA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL593019

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
168.2 168.0899 0.05 2 79.37 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.98 7.02 -1.14 -1.43 1 12 0.58

Structural Alerts

There are no structural alerts for CHEMBL593019

Compound Cross References

ChemSpider ChemSpider:NHZMQXZHNVQTQA-UHFFFAOYSA-N
PubChem SID: 4252720
Wikipedia Pyridoxamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL593019



ACToR 85-87-0
Brenda 1284
ChEBI 16410
DrugBank DB11673
eMolecules 5748034
EPA CompTox Dashboard DTXSID6046929
FDA SRS 6466NM3W93
Human Metabolome Database HMDB0001431
IBM Patent System 11F7820ED92A9FA3D5F20E6C523A0365
KEGG Ligand C00534
Mcule MCULE-4947422460
Metabolights MTBLC16410
MolPort MolPort-003-711-163
Nikkaji J3.891A
PDBe PXM
PubChem 11205997 1052
PubChem: Thomson Pharma 16287996 15194988
SureChEMBL SCHEMBL30408
ZINC ZINC000034926229

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