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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1235421
CHEMBL1235421
Compound Name PYRROLOQUINOLINE QUINONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H6N2O8

Additional synonyms for CHEMBL1235421 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c3cc([nH]c23)C(=O)O
Standard InChI InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20 ...
Download InChI
Standard InChI Key MMXZSJMASHPLLR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1235421

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
330.2 330.0124 0.55 3 174.72 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.88 - -.33 -5.48 2 24 0.59

Structural Alerts

There are 7 structural alerts for CHEMBL1235421. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MMXZSJMASHPLLR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1235421



ACToR 72909-34-3
Brenda 125240 107153 57420 210 37645 32396 44754
ChEBI 18315
ChemicalBook CB6140290
DrugBank DB03205
eMolecules 526745
EPA CompTox Dashboard DTXSID3041162
FDA SRS 47819QGH5L
Human Metabolome Database HMDB0013636
IBM Patent System 52B370B69CE9E73EDF349670CB6100A5
KEGG Ligand C00113
MolPort MolPort-003-846-738
Nikkaji J126.218A
PDBe PQQ
PubChem 1024
PubChem: Thomson Pharma 14777446
SureChEMBL SCHEMBL37975
ZINC ZINC000001532545

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