EZETIMIBE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC C10AX09
UNII EOR26LQQ24
EPA CompTox DTXSID1044223

Structure

InChI Key OLNTVTPDXPETLC-XPWALMASSA-N
Smiles O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21F2NO3
Molecular Weight 409.43
AlogP 4.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 60.77
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Niemann-Pick C1-like protein 1 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 23.5-40
Other membrane protein
- - - 200 45-80.3
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -8.9-55.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetinae
- - - -
Cricetulus griseus
- - - - 30.63-51.36
Homo sapiens
- - - - -8.9-55.5
Mus musculus
- - - - 7-90
Oryctolagus cuniculus
- - - - 16
Rattus norvegicus
- - - 200 63-74

Target Conservation

Protein: Niemann-Pick C1-like protein 1
Description: NPC1-like intracellular cholesterol transporter 1
Organism : Homo sapiens
Q9UHC9 ENSG00000015520

Related Entries

Cross References

Resources Reference
ChEBI 49040
ChEMBL CHEMBL1138
DrugBank DB00973
DrugCentral 1125
FDA SRS EOR26LQQ24
Human Metabolome Database HMDB0015108
Guide to Pharmacology 6816
KEGG D00434
PDB H56
PharmGKB PA10816
PubChem 150311
SureChEMBL SCHEMBL2871
ZINC ZINC000003810860
CONTENTS