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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318375
CHEMBL3318375
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H13ClN2OS

Additional synonyms for CHEMBL3318375 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1cccc(Nc2nc(cs2)c3ccc(Cl)cc3)c1
Standard InChI InChI=1S/C17H13ClN2OS/c1-11(21)13-3-2-4-15(9-13)19-17-20-16( ...
Download InChI
Standard InChI Key IUKRMLCSMHLRGQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318375

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
328.8 328.0437 5.41 4 41.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.8 4.22 4.22 3 22 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL3318375. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IUKRMLCSMHLRGQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318375



BindingDB 50051850
eMolecules 15929592
Mcule MCULE-5474900583
PubChem 697307
ZINC ZINC000000073585

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