BENFLUOREX


Synonyms	Benfluorex Mediaxal NSC-757396
Status
Molecule Category	UNKNOWN
ATC	A10BX06
UNII	403FO0NQG3
EPA CompTox	DTXSID5048471


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

Structure


InChI Key	CJAVTWRYCDNHSM-UHFFFAOYSA-N
Smiles	CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChI	InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H20F3NO2
Molecular Weight	351.37
AlogP	4.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	38.33
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	25.0

Bioactivity

Mechanism of Action	Action	Reference
Acyl coenzyme A:cholesterol acyltransferase 1 inhibitor	INHIBITOR	PubMed PubMed PubMed PubMed


Protein: Acyl coenzyme A:cholesterol acyltransferase 1 Description: Sterol O-acyltransferase 1 Organism : Homo sapiens P35610 ENSG00000057252

Cross References

Resources	Reference
ChEBI	93826
ChEMBL	CHEMBL400599
DrugBank	DB09022
DrugCentral	307
FDA SRS	403FO0NQG3
PubChem	2318
SureChEMBL	SCHEMBL163648

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).

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).