ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248220
CHEMBL248220
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H23N3O2

Additional synonyms for CHEMBL248220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4)c2cc1OCc5ccccc5
Standard InChI InChI=1S/C27H23N3O2/c1-31-25-14-23-22(13-26(25)32-17-18-8-4- ...
Download InChI
Standard InChI Key VUQMYHHPJSYQNN-XUZZJYLKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248220

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
421.5 421.179 5.66 7 67.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.16 5.65 5.65 4 32 0.42

Structural Alerts

There are no structural alerts for CHEMBL248220

Compound Cross References

ChemSpider ChemSpider:VUQMYHHPJSYQNN-XUZZJYLKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248220



BindingDB 50221515
PubChem 44442732
ZINC ZINC000028952907

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