General Information of the Compound
Compound ID
CP0086011
Compound Name
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
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Structure
Formula
C23H18F3N5O2
Molecular Weight
453.424
Canonical SMILES
CC(=O)Nc1cn2cc(ccc2n1)-c1cc(NC(=O)c2cc(ccn2)C(F)(F)F)ccc1C
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InChI
InChI=1S/C23H18F3N5O2/c1-13-3-5-17(29-22(33)19-9-16(7-8-27-19)23(24,25)26)10-18(13)15-4-6-21-30-20(28-14(2)32)12-31(21)11-15/h3-12H,1-2H3,(H,28,32)(H,29,33)
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InChIKey
RDRRLTKYMVDKDE-UHFFFAOYSA-N
Physicochemical Property
logP
4.93422
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
88.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 145976309
ChEMBL ID
CHEMBL4204192
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000045 A-375 Homo sapiens (Human)  1
1
EC50 = 770 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.9 nM
   TI
   LI
   LO
   TS