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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL393666
CHEMBL393666
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12ClN3O

Additional synonyms for CHEMBL393666 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2CCCC(=O)c2c(c3ccccc3Cl)c1C#N
Standard InChI InChI=1S/C16H12ClN3O/c17-11-5-2-1-4-9(11)14-10(8-18)16(19)20 ...
Download InChI
Standard InChI Key YUYDWWKDDBDASE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL393666

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
297.8 297.0669 3.37 1 79.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .33 2.67 2.67 2 21 0.87

Structural Alerts

There are 2 structural alerts for CHEMBL393666. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YUYDWWKDDBDASE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL393666



PubChem 44437098
ZINC ZINC000028871881

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