General Information of the Compound
Compound ID
CP0408825
Compound Name
4-ethyl-2-(4-tetradecanoylpiperazine-1-carbonyl)-1,4-benzothiazin-3-one
    Show/Hide
Structure
Formula
C29H45N3O3S
Molecular Weight
515.764
Canonical SMILES
CCCCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)C1Sc2ccccc2N(CC)C1=O
    Show/Hide
InChI
InChI=1S/C29H45N3O3S/c1-3-5-6-7-8-9-10-11-12-13-14-19-26(33)30-20-22-31(23-21-30)28(34)27-29(35)32(4-2)24-17-15-16-18-25(24)36-27/h15-18,27H,3-14,19-23H2,1-2H3
    Show/Hide
InChIKey
PBSUMDGOTJCMDX-UHFFFAOYSA-N
Physicochemical Property
logP
5.8857
Rotatable Bonds
14
Heavy Atom Count
36
Polar Areas
60.93
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137651839
ChEMBL ID
CHEMBL4076026
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 = 18900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 18900 nM