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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1299845
CHEMBL1299845
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N2O2S

Additional synonyms for CHEMBL1299845 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1
Standard InChI InChI=1S/C14H16N2O2S/c1-9-4-5-12(6-10(9)2)16-13(17)7-18-14-1 ...
Download InChI
Standard InChI Key ZXXFYDMKTIPJOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1299845

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
276.4 276.0932 3.09 4 51.22 NEUTRAL


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
12.85 3.05 3.22 3.22 2 19 0.93

Structural Alerts

There are no structural alerts for CHEMBL1299845

Compound Cross References

ChemSpider ChemSpider:ZXXFYDMKTIPJOP-UHFFFAOYSA-N
PubChem SID: 14745809

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1299845



eMolecules 3368287
Mcule MCULE-5702778739
MolPort MolPort-004-078-332
PubChem 2531565
ZINC ZINC000003412593

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