General Information of the Compound
Compound ID
CP0374285
Compound Name
(2S,3S,4S,5R,6S)-6-(4-((2S,3R)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid
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Synonyms
190448-57-8
A-D-Glucuronide
AKOS030241675
B-D-GLUCOPYRANOSIDURONIC ACID,4-[(2S,3R)-1-(4-FLUOROPHENYL)-3-[(3S)-3-(4-FLUOROPHENYL)-3-HYDROXYPROPYL]-4-OXO-2-AZETIDINYL]PHENYL
BDBM50240720
CHEMBL321017
CTK8F0579
DTXSID10432454
EZM-G
Ezetimibe Phenexy Glucuronide
Ezetimibe Phenoxy
Ezetimibe Phenoxy Glucuronide
Ezetimibe b-D-glucuronide
Ezetimibe beta-D-Glucuronide
Ezetimibe-glucuronide
RT-012671
SCHEMBL10027374
Sch 58235 Glucuronide
Sch 60663
Sch-58235 Glucuronide
ZINC3975560
ezetimibe-glucuronide
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Structure
Formula
C30H29F2NO9
Molecular Weight
585.556
Canonical SMILES
O[C@@H](CC[C@@H]1[C@H](N(C1=O)c1ccc(F)cc1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)cc1)c1ccc(F)cc1
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InChI
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
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InChIKey
UOFYCFMTERCNEW-ADEYADIWSA-N
Physicochemical Property
logP
2.4537
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
156.99
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
42

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9894653
SID: 14862430
ChEMBL ID
CHEMBL321017
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04639, NPC1-like intracellular cholesterol transporter 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ezetimibe-glucuronide )
Drug Name Ezetimibe-glucuronide
Target(s)
Niemann-Pick C1-like protein 1 (NPC1L1)
 Target Info 
Inhibitor