ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424872
CHEMBL424872
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18N4O4S

Additional synonyms for CHEMBL424872 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc2ccc(cc2)S(=O)(=O)C
Standard InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16( ...
Download InChI
Standard InChI Key CUIDQTVRAWOMCM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL424872

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
374.4 374.1049 1.27 6 135.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.63 .61 3.25 3.25 2 26 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL424872. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CUIDQTVRAWOMCM-UHFFFAOYSA-N
PubChem SID: 103905191

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424872



BindingDB 15913
IBM Patent System F773A09243DDE2438F6C2F587C5AEED4
PubChem 11846124
PubChem: Thomson Pharma 17158891
SureChEMBL SCHEMBL1145537
ZINC ZINC000014959980

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