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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL218347
CHEMBL218347
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O2S

Additional synonyms for CHEMBL218347 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)c1sc(C(=O)O)c(c2ccc(cc2)C(C)(C)C)c1C#N
Standard InChI InChI=1S/C18H20N2O2S/c1-18(2,3)12-8-6-11(7-9-12)14-13(10-19) ...
Download InChI
Standard InChI Key OLCMVCLJBGXVTE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL218347

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
328.4 328.1245 4.35 3 64.33 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
3.79 - 3.91 .9 2 23 0.91

Structural Alerts

There are no structural alerts for CHEMBL218347

Compound Cross References

ChemSpider ChemSpider:OLCMVCLJBGXVTE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL218347



BindingDB 50192222
PubChem 44416681
ZINC ZINC000038147737

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