General Information of the Compound
Compound ID
CP0282401
Compound Name
4-((5-(6-ethylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methylamino)benzamide
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Structure
Formula
C26H23N7O
Molecular Weight
449.518
Canonical SMILES
CCc1cccc(n1)-c1nc(CNc2ccc(cc2)C(N)=O)[nH]c1-c1ccc2nccnc2c1
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InChI
InChI=1S/C26H23N7O/c1-2-18-4-3-5-21(31-18)25-24(17-8-11-20-22(14-17)29-13-12-28-20)32-23(33-25)15-30-19-9-6-16(7-10-19)26(27)34/h3-14,30H,2,15H2,1H3,(H2,27,34)(H,32,33)
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InChIKey
NFDNPZTYIYIFPB-UHFFFAOYSA-N
Physicochemical Property
logP
4.3553
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
122.47
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 16731563
SID: 26689730
ChEMBL ID
CHEMBL226733
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 92 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 92 nM