General Information of the Compound
Compound ID
CP0551634
Compound Name
4-[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
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Structure
Formula
C28H28F3N5O2
Molecular Weight
523.559
Canonical SMILES
C[C@@H](Oc1cc(ccc1C(N)=O)-c1cnc2cc(ccn12)N1CCN(C)CC1)c1ccccc1C(F)(F)F
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InChI
InChI=1S/C28H28F3N5O2/c1-18(21-5-3-4-6-23(21)28(29,30)31)38-25-15-19(7-8-22(25)27(32)37)24-17-33-26-16-20(9-10-36(24)26)35-13-11-34(2)12-14-35/h3-10,15-18H,11-14H2,1-2H3,(H2,32,37)/t18-/m1/s1
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InChIKey
SFIOADYLFADECR-GOSISDBHSA-N
Physicochemical Property
logP
5.0108
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
76.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 137648843
ChEMBL ID
CHEMBL4082341
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: PT01074, Serine/threonine-protein kinase Nek2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1190 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000172 MGC-803 Homo sapiens (Human)  1
1
IC50 = 3160 nM
   TI
   LI
   LO
   TS