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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094836
CHEMBL2094836
Compound Name
ChEMBL Synonyms DNDI1417603
Max Phase 0
Trade Names
Molecular Formula C15H13Cl2N3OS

Additional synonyms for CHEMBL2094836 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=S)N\N=C\c1ccc(OCc2c(Cl)cccc2Cl)cc1
Standard InChI InChI=1S/C15H13Cl2N3OS/c16-13-2-1-3-14(17)12(13)9-21-11-6-4- ...
Download InChI
Standard InChI Key UJLOPLPXOKEVRL-UFWORHAWSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094836

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
354.3 353.0156 3.74 5 59.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.31 1.03 4.57 4.57 2 22 0.49

Structural Alerts

There are 7 structural alerts for CHEMBL2094836. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UJLOPLPXOKEVRL-UFWORHAWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094836



eMolecules 8231283
MolPort MolPort-002-750-161
PubChem 6872669
ZINC ZINC000005236899

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