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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2098049
CHEMBL2098049
Compound Name
ChEMBL Synonyms GSK957094A
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL2098049 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc2ccccn2c1C(=O)NCc3ccccc3
Standard InChI InChI=1S/C16H15N3O/c1-12-15(19-10-6-5-9-14(19)18-12)16(20)17 ...
Download InChI
Standard InChI Key WPOCDGWQLAVORQ-UHFFFAOYSA-N

Sources

  • GSK Tuberculosis Screening
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2098049

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 2.57 3 46.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.66 5.45 1.84 1.84 3 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL2098049

Compound Cross References

ChemSpider ChemSpider:WPOCDGWQLAVORQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2098049



eMolecules 1603289
Mcule MCULE-8271688779
MolPort MolPort-002-086-677
PubChem 881566
PubChem: Thomson Pharma 160638915
SureChEMBL SCHEMBL12295463
ZINC ZINC000000452374

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