ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1720398
CHEMBL1720398
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14ClNO3S

Additional synonyms for CHEMBL1720398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(\C=C\C(=O)OCC(=O)NCc2cccs2)c1
Standard InChI InChI=1S/C16H14ClNO3S/c17-13-4-1-3-12(9-13)6-7-16(20)21-11-1 ...
Download InChI
Standard InChI Key VVEAKUXRSVIQMN-VOTSOKGWSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1720398

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
335.8 335.0383 3.27 6 55.4 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
12.81 - 3.71 3.71 2 22 0.65

Structural Alerts

There are 8 structural alerts for CHEMBL1720398. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVEAKUXRSVIQMN-VOTSOKGWSA-N
PubChem SID: 85269469

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1720398



eMolecules 26037536
PubChem 2512293

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