ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456106
CHEMBL456106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15ClN4O

Additional synonyms for CHEMBL456106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=C(CCc2c1)\C=N\NC(=N)N)Cl
Standard InChI InChI=1S/C13H15ClN4O/c1-19-10-4-5-11-8(6-10)2-3-9(12(11)14)7 ...
Download InChI
Standard InChI Key BJMWPRRFAIGLLQ-REZTVBANSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL456106

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
278.7 278.0934 2.06 3 83.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.2 2.54 2.39 1 19 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL456106. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJMWPRRFAIGLLQ-REZTVBANSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456106



PubChem 44588410
ZINC ZINC000040847834

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