General Information of the Compound
Compound ID
CP0899730
Compound Name
5-[3-(2-{[4-(1,4'-bipiperidin-1'-yl)-2-(methyloxy)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-2-(methyloxy)benzamide
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Structure
Formula
C42H42F2N8O3
Molecular Weight
744.847
Canonical SMILES
COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
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InChI
InChI=1S/C42H42F2N8O3/c1-54-35-15-12-27(25-30(35)41(53)49-39-31(43)9-8-10-32(39)44)38-40(52-22-7-4-11-37(52)48-38)34-16-19-45-42(47-34)46-33-14-13-29(26-36(33)55-2)51-23-17-28(18-24-51)50-20-5-3-6-21-50/h4,7-16,19,22,25-26,28H,3,5-6,17-18,20-21,23-24H2,1-2H3,(H,49,53)(H,45,46,47)
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InChIKey
UXWUILYQKWEXTH-UHFFFAOYSA-N
Physicochemical Property
logP
8.2043
Rotatable Bonds
10
Heavy Atom Count
55
Polar Areas
109.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
55

"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: 59452944
ChEMBL ID
CHEMBL3976855
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: PT01101, Insulin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 < 100 nM
   TI
   LI
   LO
   TS