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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094576
CHEMBL2094576
Compound Name
ChEMBL Synonyms DNDI1417265
Max Phase 0
Trade Names
Molecular Formula C17H12FN3O2

Additional synonyms for CHEMBL2094576 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(\C=N\NC(=O)c2ccc(F)cc2)c3cccnc13
Standard InChI InChI=1S/C17H12FN3O2/c18-13-6-3-11(4-7-13)17(23)21-20-10-12- ...
Download InChI
Standard InChI Key BBHAKFOMDVMSAO-KEBDBYFISA-N

Sources

  • Drugs for Neglected Diseases Initiative (DNDi)

Alternate Forms of Compound in ChEMBL


CHEMBL2094576

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
309.3 309.0914 2.84 3 74.58 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.78 8.64 2.92 2.01 3 23 0.58

Structural Alerts

There are 5 structural alerts for CHEMBL2094576. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BBHAKFOMDVMSAO-KEBDBYFISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094576



eMolecules 6768000
Mcule MCULE-2052731468
MolPort MolPort-002-706-104
ZINC ZINC000000080553

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