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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL176008
CHEMBL176008
Compound Name NITIDINE
ChEMBL Synonyms NSC-146397
Max Phase 0
Trade Names
Molecular Formula C21H18NO4+

Additional synonyms for CHEMBL176008 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c[n+](C)c3c4cc5OCOc5cc4ccc3c2cc1OC
Standard InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14- ...
Download InChI
Standard InChI Key KKMPSGJPCCJYRV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL176008

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
348.4 348.123 3.72 2 40.8 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.4 -.4 4 26 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL176008. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKMPSGJPCCJYRV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL176008



ACToR 6872-57-7
BindingDB 50017566
Brenda 166052
ChEBI 7578
EPA CompTox Dashboard DTXSID60218846
FDA SRS 933301178Z
IBM Patent System 6489C3E5257FDC101D1862603AF84F72
KEGG Ligand C09595
Nikkaji J277.196I
PubChem 4501
PubChem: Thomson Pharma 14827600
SureChEMBL SCHEMBL8014101
ZINC ZINC000000898732

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