General Information of the Compound
Compound ID
CP0575533
Compound Name
4-[7-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]-2-phenylmethoxybenzamide
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Structure
Formula
C26H27N5O2
Molecular Weight
441.535
Canonical SMILES
CN1CCN(CC1)c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2ccccc2)c1
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InChI
InChI=1S/C26H27N5O2/c1-29-11-13-30(14-12-29)21-9-10-31-23(17-28-25(31)16-21)20-7-8-22(26(27)32)24(15-20)33-18-19-5-3-2-4-6-19/h2-10,15-17H,11-14,18H2,1H3,(H2,27,32)
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InChIKey
GKQAYGLKUNTBDR-UHFFFAOYSA-N
Physicochemical Property
logP
3.431
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
76.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 137637722
ChEMBL ID
CHEMBL4060438
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 = 3210 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 = 6210 nM
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