ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3234701
CHEMBL3234701
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H28N2O4S

Additional synonyms for CHEMBL3234701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCS(=O)(=O)C(C)(C)C(=O)Nc1onc(c1)C(C)(C)C
Standard InChI InChI=1S/C16H28N2O4S/c1-11(2)8-9-23(20,21)16(6,7)14(19)17-13 ...
Download InChI
Standard InChI Key PDUINZLSPQVYBV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3234701

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
344.5 344.177 3.15 6 89.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.65 - 2.56 2.56 1 23 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL3234701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PDUINZLSPQVYBV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3234701



BindingDB 50006258
IBM Patent System 9CEBB29A74C956AB7D76B0644186FD89
PubChem 25003672
PubChem: Thomson Pharma 56345808
SureChEMBL SCHEMBL1621785
ZINC ZINC000116693179

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