EDASALONEXENT

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Synonyms
Status
Molecule Category Free-form
UNII AF3Z6434KS

Structure

InChI Key JQLBBYLGWHUHRW-KUBAVDMBSA-N
Smiles CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O
InChI
InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42N2O3
Molecular Weight 490.69
AlogP 6.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 78.43
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Nuclear factor NF-kappa-B complex inhibitor INHIBITOR PubMed

Target Conservation

Protein: Nuclear factor NF-kappa-B complex
Description: Nuclear factor NF-kappa-B p105 subunit
Organism : Homo sapiens
P19838 ENSG00000109320
Protein: Nuclear factor NF-kappa-B complex
Description: Nuclear factor NF-kappa-B p100 subunit
Organism : Homo sapiens
Q00653 ENSG00000077150
Protein: Nuclear factor NF-kappa-B complex
Description: Transcription factor p65
Organism : Homo sapiens
Q04206 ENSG00000173039

Cross References

Resources Reference
ChEMBL CHEMBL3786673
DrugBank DB15010
FDA SRS AF3Z6434KS
PubChem 44626120
SureChEMBL SCHEMBL1823117
ZINC ZINC000117210587
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