ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2443004
CHEMBL2443004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H26FN5O2

Additional synonyms for CHEMBL2443004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(Cc3cn(nn3)c4ccc(OCCF)cc4)CC2
Standard InChI InChI=1S/C22H26FN5O2/c1-29-22-5-3-2-4-21(22)27-13-11-26(12-1 ...
Download InChI
Standard InChI Key LHYAIPJNIYZFAE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2443004

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
411.5 411.2071 2.95 8 55.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.56 2.71 2.61 3 30 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL2443004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LHYAIPJNIYZFAE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2443004



BindingDB 50442752
PubChem 72545011
ZINC ZINC000096286423

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