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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233985
CHEMBL1233985
Compound Name LUMIFLAVIN
ChEMBL Synonyms Lumiflavin
Max Phase 0
Trade Names
Molecular Formula C13H12N4O2

Additional synonyms for CHEMBL1233985 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13
Standard InChI InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18 ...
Download InChI
Standard InChI Key KPDQZGKJTJRBGU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1233985

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
256.3 256.096 0.74 0 80.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.05 - 1.63 1.63 1 19 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL1233985. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPDQZGKJTJRBGU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233985



BindingDB 50362897
Brenda 5990
ChEBI 43661
DrugBank DB04726
eMolecules 524932
EPA CompTox Dashboard DTXSID10148745
FDA SRS 4M2669414M
IBM Patent System F26E1CAFD9FE950E1405FE277F773284
MolPort MolPort-003-665-110
Nikkaji J1.763.593J J7.251F
NMRShiftDB 20172055
PDBe LFN
PubChem 66184
PubChem: Thomson Pharma 15070071
SureChEMBL SCHEMBL193713
ZINC ZINC000000391159

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