General Information of the Compound
Compound ID
CP0428259
Compound Name
2-[4-(2-piperidin-1-ylethyl)phenoxy]-[1,3]thiazolo[4,5-b]pyridine
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Structure
Formula
C19H21N3OS
Molecular Weight
339.464
Canonical SMILES
C(Cc1ccc(Oc2nc3ncccc3s2)cc1)N1CCCCC1
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InChI
InChI=1S/C19H21N3OS/c1-2-12-22(13-3-1)14-10-15-6-8-16(9-7-15)23-19-21-18-17(24-19)5-4-11-20-18/h4-9,11H,1-3,10,12-14H2
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InChIKey
GCTOKCRXXUDFIY-UHFFFAOYSA-N
Physicochemical Property
logP
4.512
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
38.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 57448356
SID: 163526656
ChEMBL ID
CHEMBL2207742
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: PT02129, Leukotriene A-4 hydrolase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 3 nM
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