General Information of the Compound
Compound ID
CP0480966
Compound Name
3-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzamide
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Structure
Formula
C23H20N8O
Molecular Weight
424.468
Canonical SMILES
Cc1cccc(n1)-c1[nH]c(CNc2cccc(c2)C(N)=O)nc1-c1ccc2ncnn2c1
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InChI
InChI=1S/C23H20N8O/c1-14-4-2-7-18(28-14)22-21(16-8-9-20-26-13-27-31(20)12-16)29-19(30-22)11-25-17-6-3-5-15(10-17)23(24)32/h2-10,12-13,25H,11H2,1H3,(H2,24,32)(H,29,30)
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InChIKey
VYYFIJDUJMKSPW-UHFFFAOYSA-N
Physicochemical Property
logP
3.20082
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
126.88
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 54771759
SID: 131536356
ChEMBL ID
CHEMBL3260592
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 = 9 nM
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