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EBI Databases Small Molecules ChEMBL Database CHEMBL385220

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL385220
CHEMBL385220
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H16N2O2S

Additional synonyms for CHEMBL385220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1c(C#N)c(c2ccc(cc2)c3ccccc3)c(C(=O)O)n1C
Standard InChI InChI=1S/C20H16N2O2S/c1-22-18(20(23)24)17(16(12-21)19(22)25- ...
Download InChI
Standard InChI Key XVQDUFDWJSXDDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL385220

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
348.4 348.0932 4.65 4 66.02 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.28 - 4.59 1.76 3 25 0.7

Structural Alerts

There are no structural alerts for CHEMBL385220

Compound Cross References

ChemSpider ChemSpider:XVQDUFDWJSXDDR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL385220



BindingDB 50191962
PubChem 44416748
SureChEMBL SCHEMBL8289614
ZINC ZINC000038147745

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