EDASALONEXENT

/static/temp/default.svg

Search structure


Synonyms	CAT 1004 CAT-1004 Cat 1004 Cat-1004 Edasalonexent
Status
Molecule Category	UNKNOWN
UNII	AF3Z6434KS


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

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


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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).