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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113315
CHEMBL113315
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H21NO4S

Additional synonyms for CHEMBL113315 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Sc1c(C)cccc1C(=O)N(CC(=O)O)C2CCCC2
Standard InChI InChI=1S/C17H21NO4S/c1-11-6-5-9-14(16(11)23-12(2)19)17(22)18 ...
Download InChI
Standard InChI Key SGVJNRCFDZISGX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113315

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
335.4 335.1191 3.1 5 74.68 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - 2.96 -.47 1 23 0.84

Structural Alerts

There are 6 structural alerts for CHEMBL113315. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGVJNRCFDZISGX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113315



BindingDB 50020831
PubChem 13298946
SureChEMBL SCHEMBL7286171
ZINC ZINC000026983404

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