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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL466517
CHEMBL466517
Compound Name
ChEMBL Synonyms JNJ-26990990
Max Phase 0
Trade Names
Molecular Formula C9H10N2O2S2

Additional synonyms for CHEMBL466517 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)NCc1csc2ccccc12
Standard InChI InChI=1S/C9H10N2O2S2/c10-15(12,13)11-5-7-6-14-9-4-2-1-3-8(7) ...
Download InChI
Standard InChI Key AWSKBQNOSRREEY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL466517

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
242.3 242.0184 0.79 3 108.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.83 - 1.56 1.56 2 15 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL466517. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AWSKBQNOSRREEY-UHFFFAOYSA-N
Wikipedia JNJ-26990990

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL466517



BindingDB 50259131
EPA CompTox Dashboard DTXSID20470625
FDA SRS QFG58Y96EP
IBM Patent System 6F37424495A4CCFD97087126B8FCFB98
PDBe 5WN
PubChem 11687376
PubChem: Thomson Pharma 16791626
SureChEMBL SCHEMBL4243562
ZINC ZINC000038247259

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