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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309336
CHEMBL1309336
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL1309336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC2=Nc3ccccc3CC2)cc1
Standard InChI InChI=1S/C16H16N2O/c1-19-14-9-7-13(8-10-14)17-16-11-6-12-4-2 ...
Download InChI
Standard InChI Key JSPWKXVREJVMOS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309336

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
252.3 252.1263 3.78 2 33.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.46 2.81 2.48 2 19 0.88

Structural Alerts

There are no structural alerts for CHEMBL1309336

Compound Cross References

ChemSpider ChemSpider:JSPWKXVREJVMOS-UHFFFAOYSA-N
PubChem SID: 3716184

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309336



ChEBI 116626
eMolecules 25856456
LINCS LSM-28081
Mcule MCULE-2304287579
MolPort MolPort-002-114-454 MolPort-005-507-116
PubChem 780382
ZINC ZINC000016662354

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