General Information of the Compound
Compound ID
CP0566946
Compound Name
2-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzonitrile
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Structure
Formula
C23H18N8
Molecular Weight
406.453
Canonical SMILES
Cc1cccc(n1)-c1[nH]c(CNc2ccccc2C#N)nc1-c1ccc2ncnn2c1
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InChI
InChI=1S/C23H18N8/c1-15-5-4-8-19(28-15)23-22(17-9-10-21-26-14-27-31(21)13-17)29-20(30-23)12-25-18-7-3-2-6-16(18)11-24/h2-10,13-14,25H,12H2,1H3,(H,29,30)
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InChIKey
XXUZULSNABXNTM-UHFFFAOYSA-N
Physicochemical Property
logP
3.9736
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
107.58
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 54767246
SID: 131531818
ChEMBL ID
CHEMBL3260577
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 = 20 nM
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