General Information of the Compound
Compound ID
CP0415553
Compound Name
4-[5-[(2-nitrophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]-N-(pyridin-2-ylmethyl)benzamide
    Show/Hide
Structure
Formula
C29H24N4O4S
Molecular Weight
524.602
Canonical SMILES
[O-][N+](=O)c1ccccc1CN1c2ccccc2SC(CC1=O)c1ccc(cc1)C(=O)NCc1ccccn1
    Show/Hide
InChI
InChI=1S/C29H24N4O4S/c34-28-17-27(20-12-14-21(15-13-20)29(35)31-18-23-8-5-6-16-30-23)38-26-11-4-3-10-25(26)32(28)19-22-7-1-2-9-24(22)33(36)37/h1-16,27H,17-19H2,(H,31,35)
    Show/Hide
InChIKey
WOSMCCCQCUJAAT-UHFFFAOYSA-N
Physicochemical Property
logP
5.6901
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
105.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 145980118
ChEMBL ID
CHEMBL4280203
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 75000 nM
   TI
   LI
   LO
   TS