General Information of the Compound
Compound ID
CP0405070
Compound Name
N-[3-[[5-chloro-2-[3-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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Structure
Formula
C25H24Cl2N6O4
Molecular Weight
543.411
Canonical SMILES
Clc1cnc(Nc2ccc(OCC(=O)N3CCOCC3)c(Cl)c2)nc1Nc1cccc(NC(=O)C=C)c1
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InChI
InChI=1S/C25H24Cl2N6O4/c1-2-22(34)29-16-4-3-5-17(12-16)30-24-20(27)14-28-25(32-24)31-18-6-7-21(19(26)13-18)37-15-23(35)33-8-10-36-11-9-33/h2-7,12-14H,1,8-11,15H2,(H,29,34)(H2,28,30,31,32)
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InChIKey
HQYAORCHFWHEIQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6327
Rotatable Bonds
9
Heavy Atom Count
37
Polar Areas
117.71
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 145990895
ChEMBL ID
CHEMBL4286900
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: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.8 nM
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Protein ID: PT00892, Tyrosine-protein kinase JAK3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 8.34 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000549 Namalwa Homo sapiens (Human)  1
1
IC50 = 6450 nM
   TI
   LI
   LO
   TS