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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL85406
CHEMBL85406
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H15ClN4OS

Additional synonyms for CHEMBL85406 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(Cl)c1NC(=O)c2ccc3nc(Nc4ccccn4)sc3c2
Standard InChI InChI=1S/C20H15ClN4OS/c1-12-5-4-6-14(21)18(12)25-19(26)13-8- ...
Download InChI
Standard InChI Key YOFSDETVDVMCED-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL85406

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
394.9 394.0655 5.65 4 66.91 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.73 3.29 3.67 3.67 4 27 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL85406. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YOFSDETVDVMCED-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL85406



BindingDB 50131125
PubChem 44321009
ZINC ZINC000013536533

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