General Information of the Compound
Compound ID
CP0920867
Compound Name
S-(R)-1-((2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl)-3-phenylpropyl ethanethioate
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Structure
Formula
C26H24FNO3S
Molecular Weight
449.547
Canonical SMILES
CC(=O)SC(CCc1ccccc1)[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
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InChI
InChI=1S/C26H24FNO3S/c1-17(29)32-23(16-7-18-5-3-2-4-6-18)24-25(19-8-14-22(30)15-9-19)28(26(24)31)21-12-10-20(27)11-13-21/h2-6,8-15,23-25,30H,7,16H2,1H3/t23?,24-,25-/m1/s1
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InChIKey
CFRFZOJZPLDJPP-OPWSDZRHSA-N
Physicochemical Property
logP
5.5165
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 44450408
ChEMBL ID
CHEMBL259562
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 52.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 282 nM
   TI
   LI
   LO
   TS