General Information of the Compound
Compound ID
CP0552339
Compound Name
2-(4-fluorophenyl)-N-[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]acetamide
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Structure
Formula
C23H18F2N2O3
Molecular Weight
408.404
Canonical SMILES
Oc1ccc(cc1)[C@@H]1[C@@H](NC(=O)Cc2ccc(F)cc2)C(=O)N1c1ccc(F)cc1
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InChI
InChI=1S/C23H18F2N2O3/c24-16-5-1-14(2-6-16)13-20(29)26-21-22(15-3-11-19(28)12-4-15)27(23(21)30)18-9-7-17(25)8-10-18/h1-12,21-22,28H,13H2,(H,26,29)/t21-,22-/m1/s1
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InChIKey
SWGDIQKKSYDWQB-FGZHOGPDSA-N
Physicochemical Property
logP
3.4858
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
69.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 118169505
ChEMBL ID
CHEMBL3402512
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 46000 nM
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   LI
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   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
LC50 > 100000 nM
   TI
   LI
   LO
   TS