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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66485
CHEMBL66485
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15ClN4O2

Additional synonyms for CHEMBL66485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(Cl)cc1NC(=O)NCCc2c[nH]cn2
Standard InChI InChI=1S/C13H15ClN4O2/c1-20-12-3-2-9(14)6-11(12)18-13(19)16- ...
Download InChI
Standard InChI Key CWHPCDKFMYUBOZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66485

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
294.7 294.0884 1.53 5 79.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.42 7.25 1.34 1.04 2 20 0.78

Structural Alerts

There are no structural alerts for CHEMBL66485

Compound Cross References

ChemSpider ChemSpider:CWHPCDKFMYUBOZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66485



PubChem 44305830

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