ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2098111
CHEMBL2098111
Compound Name
ChEMBL Synonyms GSK489489A
Max Phase 0
Trade Names
Molecular Formula C15H14N4O2

Additional synonyms for CHEMBL2098111 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(C(=O)c2ccncc2)C(O)(C1)c3ccncc3
Standard InChI InChI=1S/C15H14N4O2/c1-11-10-15(21,13-4-8-17-9-5-13)19(18-11 ...
Download InChI
Standard InChI Key PJEBJEZGIIXLIO-UHFFFAOYSA-N

Sources

  • GSK Tuberculosis Screening

Alternate Forms of Compound in ChEMBL


CHEMBL2098111

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
282.3 282.1117 1.54 2 78.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.38 5.23 -.55 -.56 2 21 0.91

Structural Alerts

There are no structural alerts for CHEMBL2098111

Compound Cross References

ChemSpider ChemSpider:PJEBJEZGIIXLIO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2098111



PubChem 3136710

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