ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL130668
CHEMBL130668
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H16N2O2

Additional synonyms for CHEMBL130668 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2(O)N3CCCN=C3c4ccccc24
Standard InChI InChI=1S/C17H16N2O2/c20-13-8-6-12(7-9-13)17(21)15-5-2-1-4-14 ...
Download InChI
Standard InChI Key NFNRNOMETYDQMI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL130668

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
280.3 280.1212 2.12 1 56.06 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.49 12.99 1.32 -.68 2 21 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL130668. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NFNRNOMETYDQMI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL130668



BindingDB 50118260
PubChem 10934835
PubChem: Thomson Pharma 15986992

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