ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112589
CHEMBL112589
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H19NO4S

Additional synonyms for CHEMBL112589 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Sc1ccc(cc1)C(=O)N(CC(=O)O)C2CCCC2
Standard InChI InChI=1S/C16H19NO4S/c1-11(18)22-14-8-6-12(7-9-14)16(21)17(10 ...
Download InChI
Standard InChI Key BYDKJINUZJLVQO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112589

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
321.4 321.1035 2.79 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
3.5 - 2.65 -.87 1 22 0.84

Structural Alerts

There are 6 structural alerts for CHEMBL112589. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BYDKJINUZJLVQO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112589



BindingDB 50020832
PubChem 44340814
ZINC ZINC000026991001

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