General Information of the Compound
Compound ID
CP0137937
Compound Name
AP26113
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Synonyms
(2-((5-chloro-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)dimethylphosphine oxide
1197958-12-5
3DGD69C6PV
5-Chloro-N~2~-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N~4~-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
ALK-IN-1
AP26113
AP26113-analog
CHEMBL3397300
Tube723
UNII-3DGD69C6PV
compound 11q [PMID: 27144831]
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Structure
Formula
C26H34ClN6O2P
Molecular Weight
529.025
Canonical SMILES
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
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InChI
InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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InChIKey
OVDSPTSBIQCAIN-UHFFFAOYSA-N
Physicochemical Property
logP
5.4042
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
82.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 57390074
SID: 163557754
ChEMBL ID
CHEMBL3397300
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: PT00922, Epidermal growth factor receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3
 Cell Line Info 
Mus musculus (Mouse)  1
1
GI50 = 59.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AP26113 )
Drug Name AP26113
Indication
Solid tumour/cancer
Phase 2
Target(s)
ALK tyrosine kinase receptor (ALK)
 Target Info 
Modulator