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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL379458
CHEMBL379458
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H14ClN7O3

Additional synonyms for CHEMBL379458 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(NC(=O)c2cccnc2)c(Cl)cc1NC(=O)Nc3cnc(cn3)C#N
Standard InChI InChI=1S/C19H14ClN7O3/c1-30-16-6-14(25-18(28)11-3-2-4-22-8-1 ...
Download InChI
Standard InChI Key UAILGDHTHVVBAD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL379458

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
423.8 423.0847 3.3 5 141.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.39 3.23 2.42 2.42 3 30 0.57

Structural Alerts

There are no structural alerts for CHEMBL379458

Compound Cross References

ChemSpider ChemSpider:UAILGDHTHVVBAD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL379458



BindingDB 14613
PubChem 23646799
ZINC ZINC000014956077

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