General Information of the Compound
Compound ID
CP0930478
Compound Name
N-(1-(4-Ethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-2-carbonyl)piperidin-4-yl)-tetradecanamide
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Structure
Formula
C30H47N3O3S
Molecular Weight
529.791
Canonical SMILES
CCCCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
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InChI
InChI=1S/C30H47N3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-19-27(34)31-24-20-22-32(23-21-24)29(35)28-30(36)33(4-2)25-17-15-16-18-26(25)37-28/h15-18,24,28H,3-14,19-23H2,1-2H3,(H,31,34)
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InChIKey
GKIVSJMYGIMOBW-UHFFFAOYSA-N
Physicochemical Property
logP
6.3221
Rotatable Bonds
15
Heavy Atom Count
37
Polar Areas
69.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 137646004
ChEMBL ID
CHEMBL4082108
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: 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 = 33400 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780 Homo sapiens (Human)  1
1
IC50 = 9100 nM
   TI
   LI
   LO
   TS