ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1309636
CHEMBL1309636
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL1309636 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Nc1ccc(Cc2ccncc2)cc1)C3CC3
Standard InChI InChI=1S/C16H16N2O/c19-16(14-3-4-14)18-15-5-1-12(2-6-15)11-1 ...
Download InChI
Standard InChI Key SVZFSSZUXNCTJN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1309636

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 3.02 4 41.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.8 2.08 2.07 2 19 0.91

Structural Alerts

There are no structural alerts for CHEMBL1309636

Compound Cross References

ChemSpider ChemSpider:SVZFSSZUXNCTJN-UHFFFAOYSA-N
PubChem SID: 3716238

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1309636



eMolecules 1678627
Mcule MCULE-9095841857
MolPort MolPort-001-024-901
PubChem 723140
ZINC ZINC000000127919

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