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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86683
CHEMBL86683
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17ClN4OS

Additional synonyms for CHEMBL86683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(Nc2nc3ccc(cc3s2)C(=O)Nc4c(C)cccc4Cl)nc1
Standard InChI InChI=1S/C21H17ClN4OS/c1-12-6-9-18(23-11-12)25-21-24-16-8-7- ...
Download InChI
Standard InChI Key FXUKBIHMAPHRET-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86683

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
408.9 408.0812 5.96 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 3.66 4.16 4.16 4 28 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL86683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FXUKBIHMAPHRET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86683



BindingDB 50131116
Nikkaji J2.018.589I
PubChem 44321109
ZINC ZINC000013536565

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