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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL466517



BindinDB 50259131
IBM Patent System 6F37424495A4CCFD97087126B8FCFB98
IBM Patents US20060276528 US20070232685 US20060047001 EP2185535A1 US20070191450 US20070293476 US20060270856 WO2007095613A2 US20070191453 US20070191459 US20070191449 EP1794143B1 US20070191451 WO2007095615A2 WO2009021129A1 US20070191460 WO2007095609A2 US20090176996 US20070191452 US20070191461
PubChem 11687376
PubChem: Thomson Pharma 16791626
SureChEMBL SCHEMBL4243562
ZINC ZINC38247259

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