General Information of the Compound
Compound ID
CP0140788
Compound Name
4-[2-(1-benzylpiperidin-4-yl)ethoxy]-2-[2-(cyclopropanecarbonylamino)pyridin-4-yl]-1,3-thiazole-5-carboxamide
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Structure
Formula
C27H31N5O3S
Molecular Weight
505.644
Canonical SMILES
NC(=O)c1sc(nc1OCCC1CCN(Cc2ccccc2)CC1)-c1ccnc(NC(=O)C2CC2)c1
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InChI
InChI=1S/C27H31N5O3S/c28-24(33)23-26(31-27(36-23)21-8-12-29-22(16-21)30-25(34)20-6-7-20)35-15-11-18-9-13-32(14-10-18)17-19-4-2-1-3-5-19/h1-5,8,12,16,18,20H,6-7,9-11,13-15,17H2,(H2,28,33)(H,29,30,34)
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InChIKey
YWWSWOHOMIZEMH-UHFFFAOYSA-N
Physicochemical Property
logP
4.3336
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
110.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 156156034
ChEMBL ID
CHEMBL4796437
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: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 730 nM
   TI
   LI
   LO
   TS
Protein ID: PT00962, Glycogen synthase kinase-3 beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 19 nM
   TI
   LI
   LO
   TS