ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL361996
CHEMBL361996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H17N3O3

Additional synonyms for CHEMBL361996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)C(=C1c2cccc3ccoc23)c4cn5CCNCc6cccc4c56
Standard InChI InChI=1S/C23H17N3O3/c27-22-18(16-6-1-3-13-7-10-29-21(13)16)1 ...
Download InChI
Standard InChI Key KQPIZIMTVIHVTG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL361996

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
383.4 383.127 3.06 2 76.27 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.5 10.1 6.08 3.56 4 29 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL361996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KQPIZIMTVIHVTG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL361996



PubChem 44389426
ZINC ZINC000028132794

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