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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1082381
CHEMBL1082381
Compound Name
ChEMBL Synonyms SC-276
Max Phase 0
Trade Names
Molecular Formula C21H22N2O4S2

Additional synonyms for CHEMBL1082381 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)C1(CCN(CC#C)CC1)S(=O)(=O)c2ccc(Sc3ccccc3)cc2
Standard InChI InChI=1S/C21H22N2O4S2/c1-2-14-23-15-12-21(13-16-23,20(24)22- ...
Download InChI
Standard InChI Key WXNWNNKHEJMQOM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1082381

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
430.6 430.1021 2.58 6 86.71 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.36 4.55 2.85 2.85 2 29 0.42

Structural Alerts

There are 7 structural alerts for CHEMBL1082381. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WXNWNNKHEJMQOM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1082381



BindingDB 11885
Brenda 88021 87263
IBM Patent System 5EDFF589223AE40783A65ABF1CBBA9E4
PubChem 9802768
PubChem: Thomson Pharma 14758796
SureChEMBL SCHEMBL5919253
ZINC ZINC000033965063

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