General Information of the Compound
Compound ID
CP0444111
Compound Name
2-(3-methoxy-2-sulfanylidenepyridin-1-yl)-N-[2-(4-phenylphenyl)ethyl]acetamide
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Structure
Formula
C22H22N2O2S
Molecular Weight
378.497
Canonical SMILES
COc1cccn(CC(=O)NCCc2ccc(cc2)-c2ccccc2)c1=S
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InChI
InChI=1S/C22H22N2O2S/c1-26-20-8-5-15-24(22(20)27)16-21(25)23-14-13-17-9-11-19(12-10-17)18-6-3-2-4-7-18/h2-12,15H,13-14,16H2,1H3,(H,23,25)
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InChIKey
DHHBMHIBSJVIFD-UHFFFAOYSA-N
Physicochemical Property
logP
4.25209
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
43.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 155538090
ChEMBL ID
CHEMBL4475441
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: PT04212, Endoplasmic reticulum aminopeptidase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 25600 nM
   TI
   LI
   LO
   TS
2
Ki = 23400 nM
   TI
   LI
   LO
   TS
Protein ID: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 31900 nM
   TI
   LI
   LO
   TS
2
Ki = 17400 nM
   TI
   LI
   LO
   TS
Protein ID: PT05005, Interleukin-1 receptor antagonist protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 16700 nM
   TI
   LI
   LO
   TS
2
Ki = 8700 nM
   TI
   LI
   LO
   TS