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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454169
CHEMBL454169
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17ClN2O4S

Additional synonyms for CHEMBL454169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@@H](NS(=O)(=O)c3cccc(Cl)c3)[C@@H]1O)C#N
Standard InChI InChI=1S/C18H17ClN2O4S/c1-18(2)17(22)16(14-8-11(10-20)6-7-15 ...
Download InChI
Standard InChI Key QISJFDJBGICRGI-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL454169

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
392.9 392.0598 2.77 3 107.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9 - 3.89 3.87 2 26 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL454169. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QISJFDJBGICRGI-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454169



BindingDB 50247710
IBM Patent System 1E2687C1B96F1D85FBDAD69C8EE8B40B
PubChem 44564185
SureChEMBL SCHEMBL482188
ZINC ZINC000040846693

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