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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094522
CHEMBL2094522
Compound Name
ChEMBL Synonyms DNDI1417200
Max Phase 0
Trade Names
Molecular Formula C16H14N2O2S

Additional synonyms for CHEMBL2094522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2N(C)\C(=C/C(=O)c3ccncc3)\Sc2c1
Standard InChI InChI=1S/C16H14N2O2S/c1-18-13-4-3-12(20-2)9-15(13)21-16(18)1 ...
Download InChI
Standard InChI Key WDOKLEASYJIRQS-MHWRWJLKSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094522

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
298.4 298.0776 3.36 3 42.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.18 3.19 3.19 2 21 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL2094522. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDOKLEASYJIRQS-MHWRWJLKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094522



eMolecules 26518208
PubChem 2147351
ZINC ZINC000100366875

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