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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094733
CHEMBL2094733
Compound Name
ChEMBL Synonyms DNDI1417481
Max Phase 0
Trade Names
Molecular Formula C13H15Cl2NO3S

Additional synonyms for CHEMBL2094733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
Standard InChI InChI=1S/C13H15Cl2NO3S/c1-9(2)8-11(17)16-13(12(14)15)20(18,1 ...
Download InChI
Standard InChI Key XROBHKLQDHQTJT-UHFFFAOYSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094733

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
336.2 335.015 3.23 5 63.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.84 - 2.27 2.14 1 20 0.9

Structural Alerts

There are 2 structural alerts for CHEMBL2094733. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XROBHKLQDHQTJT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094733



eMolecules 1160200
Mcule MCULE-9218299108
PubChem 3090386
ZINC ZINC000003129973

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