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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171955
CHEMBL1171955
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16ClNO3S

Additional synonyms for CHEMBL1171955 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN1C(=O)C(CCc2ccccc12)Sc3ccc(Cl)cc3
Standard InChI InChI=1S/C18H16ClNO3S/c19-13-6-8-14(9-7-13)24-16-10-5-12-3-1 ...
Download InChI
Standard InChI Key HCEJWCRNRFAUCM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171955

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
361.9 361.0539 3.86 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 - 5.14 1.57 2 24 0.9

Structural Alerts

There are no structural alerts for CHEMBL1171955

Compound Cross References

ChemSpider ChemSpider:HCEJWCRNRFAUCM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171955



BindingDB 50321377
PubChem 49798539

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