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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456598
CHEMBL456598
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H11ClN4

Additional synonyms for CHEMBL456598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)N\N=C\C1=C(Cl)c2ccccc2C1
Standard InChI InChI=1S/C11H11ClN4/c12-10-8(6-15-16-11(13)14)5-7-3-1-2-4-9( ...
Download InChI
Standard InChI Key OYRANEHEWBHSDB-GIDUJCDVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL456598

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
234.7 234.0672 1.7 3 74.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 1.7 1.47 1 16 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL456598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYRANEHEWBHSDB-GIDUJCDVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456598



PubChem 44588413
ZINC ZINC000040848966

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