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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180071
CHEMBL180071
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9ClN2O2

Additional synonyms for CHEMBL180071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)n2nc3ccc(O)cc3c2Cl
Standard InChI InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8- ...
Download InChI
Standard InChI Key ZNHQDSBJVFFIAK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL180071

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
260.7 260.0353 3.09 1 58.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.46 - 1.48 1.39 3 18 0.71

Structural Alerts

There are no structural alerts for CHEMBL180071

Compound Cross References

ChemSpider ChemSpider:ZNHQDSBJVFFIAK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180071



DrugBank DB07708
EPA CompTox Dashboard DTXSID40463812
Nikkaji J3.001.051E
PDBe EES
PubChem 11368987
PubChem: Thomson Pharma 16461952
ZINC ZINC000013609473

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