General Information of the Compound
Compound ID
CP0110489
Compound Name
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C24H19F3N4O2
Molecular Weight
452.436
Canonical SMILES
CC(=O)Nc1cn2cc(ccc2n1)-c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
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InChI
InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
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InChIKey
MRTHXFZEQBERDI-UHFFFAOYSA-N
Physicochemical Property
logP
5.53922
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
75.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 56929808
SID: 135628666
ChEMBL ID
CHEMBL4216073
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 = 230 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.2 nM
   TI
   LI
   LO
   TS