General Information of the Compound
Compound ID
CP0461566
Compound Name
N-[2-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]acetamide
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Structure
Formula
C24H22N8O
Molecular Weight
438.495
Canonical SMILES
CC(=O)Nc1ccccc1NCc1nc(c([nH]1)-c1cccc(C)n1)-c1ccc2ncnn2c1
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InChI
InChI=1S/C24H22N8O/c1-15-6-5-9-20(28-15)24-23(17-10-11-22-26-14-27-32(22)13-17)30-21(31-24)12-25-18-7-3-4-8-19(18)29-16(2)33/h3-11,13-14,25H,12H2,1-2H3,(H,29,33)(H,30,31)
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InChIKey
XPKPYGSHMFOUGS-UHFFFAOYSA-N
Physicochemical Property
logP
4.06032
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
112.89
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 54767420
SID: 131531996
ChEMBL ID
CHEMBL3260580
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 = 40 nM
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