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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171416
CHEMBL1171416
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15Cl2NO3S

Additional synonyms for CHEMBL1171416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN1C(=O)C(CCc2ccccc12)Sc3ccc(Cl)cc3Cl
Standard InChI InChI=1S/C18H15Cl2NO3S/c19-12-6-8-15(13(20)9-12)25-16-7-5-11 ...
Download InChI
Standard InChI Key VARSFQQFESBNFC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171416

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
396.3 395.015 4.52 4 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.73 - 5.77 2.2 2 25 0.83

Structural Alerts

There are no structural alerts for CHEMBL1171416

Compound Cross References

ChemSpider ChemSpider:VARSFQQFESBNFC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171416



BindingDB 50321380
PubChem 49798542

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