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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094431
CHEMBL2094431
Compound Name
ChEMBL Synonyms DNDI1417073
Max Phase 0
Trade Names
Molecular Formula C13H15N5O2

Additional synonyms for CHEMBL2094431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)\C(=N/Nc2nnc(C)c(O)n2)\C
Standard InChI InChI=1S/C13H15N5O2/c1-8(10-4-6-11(20-3)7-5-10)15-17-13-14-1 ...
Download InChI
Standard InChI Key JHRHVFILLIOMNN-NVNXTCNLSA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094431

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
273.3 273.1226 1.73 4 92.52 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.66 6.85 1.43 -.57 2 20 0.65

Structural Alerts

There are 6 structural alerts for CHEMBL2094431. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JHRHVFILLIOMNN-NVNXTCNLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094431



eMolecules 27021346
MolPort MolPort-000-466-802
PubChem 5941008
ZINC ZINC000018210866

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