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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309957
CHEMBL1309957
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL1309957 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(NC(=O)c2ccccc2)nc3ccccc13
Standard InChI InChI=1S/C16H15N3O/c1-2-19-14-11-7-6-10-13(14)17-16(19)18-15 ...
Download InChI
Standard InChI Key FIPQMNCEYYBWTC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309957

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 3.31 3 46.92 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
12.57 5.54 2.66 2.65 3 20 0.79

Structural Alerts

There are no structural alerts for CHEMBL1309957

Compound Cross References

ChemSpider ChemSpider:FIPQMNCEYYBWTC-UHFFFAOYSA-N
PubChem SID: 164336369 SID: 26663179

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309957



eMolecules 2017072
Mcule MCULE-7742962037
MolPort MolPort-002-116-551
PubChem 872071
ZINC ZINC000000438839

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