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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094406
CHEMBL2094406
Compound Name
ChEMBL Synonyms DNDI1417044
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL2094406 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(NCc2ccc(O)c3ncccc23)n1
Standard InChI InChI=1S/C16H15N3O/c1-11-4-2-6-15(19-11)18-10-12-7-8-14(20)1 ...
Download InChI
Standard InChI Key BJESPHSCSQTISN-UHFFFAOYSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2094406

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
265.3 265.1215 3.26 3 58.04 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.73 9.66 2.63 1.62 3 20 0.76

Structural Alerts

There are no structural alerts for CHEMBL2094406

Compound Cross References

ChemSpider ChemSpider:BJESPHSCSQTISN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094406



eMolecules 1501534
IBM Patent System 2C37A40B5FC3C46D5F78A70A4CFEFA20
Mcule MCULE-5253581733
PubChem 830236
SureChEMBL SCHEMBL13310331
ZINC ZINC000020026834

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