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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305106
CHEMBL1305106
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12ClN5S

Additional synonyms for CHEMBL1305106 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(N)n(n1)c2ncnc3scc(c4ccc(Cl)cc4)c23
Standard InChI InChI=1S/C16H12ClN5S/c1-9-6-13(18)22(21-9)15-14-12(7-23-16(1 ...
Download InChI
Standard InChI Key CJVYTORHCUQKCG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305106

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
341.8 341.0502 4.09 2 69.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.03 2.03 4 23 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL1305106. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CJVYTORHCUQKCG-UHFFFAOYSA-N
PubChem SID: 14728083

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305106



eMolecules 6903034
Mcule MCULE-3458569887
MolPort MolPort-000-489-286
PubChem 829543
ZINC ZINC000000351583

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