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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486916
CHEMBL486916
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H16N2O2S2

Additional synonyms for CHEMBL486916 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(OCC(=O)Nc2ccc(cc12)c3csc(c3)C#N)c4cccs4
Standard InChI InChI=1S/C20H16N2O2S2/c1-2-20(18-4-3-7-25-18)16-9-13(14-8-15 ...
Download InChI
Standard InChI Key SMNXTWWTMYQOAE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL486916

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
380.5 380.0653 4.97 3 62.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 - 4.42 4.42 3 26 0.7

Structural Alerts

There are no structural alerts for CHEMBL486916

Compound Cross References

ChemSpider ChemSpider:SMNXTWWTMYQOAE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486916



BindingDB 50270607
IBM Patent System C79A942DA3FCCE77E8103AEAF223DB6C
PubChem 44585552
SureChEMBL SCHEMBL3990350

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