General Information of the Compound
Compound ID
CP0883074
Compound Name
N-(2,6-difluorophenyl)-2-(ethyloxy)-5-[3-(2-{[2-(methyloxy)-4-(4-{4-[2-(methylsulfonyl)-ethyl]-1-piperazinyl}-1-piperidinyl)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
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Structure
Formula
C45H49F2N9O5S
Molecular Weight
866.008
Canonical SMILES
CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(N4CCC(N5CCN(CCS(C)(=O)=O)CC5)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
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InChI
InChI=1S/C45H49F2N9O5S/c1-4-61-38-14-11-30(28-33(38)44(57)52-42-34(46)8-7-9-35(42)47)41-43(56-19-6-5-10-40(56)51-41)37-15-18-48-45(50-37)49-36-13-12-32(29-39(36)60-2)54-20-16-31(17-21-54)55-24-22-53(23-25-55)26-27-62(3,58)59/h5-15,18-19,28-29,31H,4,16-17,20-27H2,1-3H3,(H,52,57)(H,48,49,50)
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InChIKey
UNVJYRBGECMTRW-UHFFFAOYSA-N
Physicochemical Property
logP
6.7707
Rotatable Bonds
14
Heavy Atom Count
62
Polar Areas
146.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
13
Complexity
62

"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: 59452642
ChEMBL ID
CHEMBL3973792
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