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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1097494
CHEMBL1097494
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H8ClN3O2

Additional synonyms for CHEMBL1097494 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(c2oc(Cl)cc2)c3C(=O)c4ccccc4c3n1
Standard InChI InChI=1S/C15H8ClN3O2/c16-10-6-5-9(21-10)13-11-12(18-15(17)19 ...
Download InChI
Standard InChI Key KWBJJVJTBOQPSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1097494

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
297.7 297.0305 3.18 1 82.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .11 3.18 3.18 3 21 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL1097494. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KWBJJVJTBOQPSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1097494



BindingDB 50317008
PubChem 46888889
ZINC ZINC000049784156

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