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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL63976
CHEMBL63976
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H11ClN2O

Additional synonyms for CHEMBL63976 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1nnc(Cc2ccc(Cl)cc2)c3ccccc13
Standard InChI InChI=1S/C15H11ClN2O/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13 ...
Download InChI
Standard InChI Key NLXGCQIEVZYDRS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL63976

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
270.7 270.056 3.58 2 46.01 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.39 12.05 2.52 .07 3 19 0.77

Structural Alerts

There are no structural alerts for CHEMBL63976

Compound Cross References

ChemSpider ChemSpider:NLXGCQIEVZYDRS-UHFFFAOYSA-N
PubChem SID: 14727936

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL63976



ACToR 53242-88-9
BindingDB 56339
EPA CompTox Dashboard DTXSID50201343
FDA SRS 56DW142LLX
IBM Patent System 2F6499126FFE666308665F2488C09160
MolPort MolPort-000-140-677
Nikkaji J295.913E
PubChem 104452
PubChem: Thomson Pharma 16133559
SureChEMBL SCHEMBL1789242
ZINC ZINC000008829019

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