General Information of the Compound
Compound ID
CP0541794
Compound Name
4-[7-(1-methylpiperidin-4-yl)oxyimidazo[1,2-a]pyridin-3-yl]-2-[[2-(trifluoromethyl)phenyl]methoxy]benzamide
    Show/Hide
Structure
Formula
C28H27F3N4O3
Molecular Weight
524.543
Canonical SMILES
CN1CCC(CC1)Oc1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2ccccc2C(F)(F)F)c1
    Show/Hide
InChI
InChI=1S/C28H27F3N4O3/c1-34-11-8-20(9-12-34)38-21-10-13-35-24(16-33-26(35)15-21)18-6-7-22(27(32)36)25(14-18)37-17-19-4-2-3-5-23(19)28(29,30)31/h2-7,10,13-16,20H,8-9,11-12,17H2,1H3,(H2,32,36)
    Show/Hide
InChIKey
MQNGNHSUPMHATR-UHFFFAOYSA-N
Physicochemical Property
logP
5.171
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
82.09
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137659636
ChEMBL ID
CHEMBL4102393
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 = 838 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000172 MGC-803 Homo sapiens (Human)  1
1
IC50 = 16590 nM
   TI
   LI
   LO
   TS