General Information of the Compound
Compound ID
CP0520079
Compound Name
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl N-propan-2-ylcarbamodithioate
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Structure
Formula
C25H27FN6O2S2
Molecular Weight
526.663
Canonical SMILES
CC(C)NC(=S)SCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
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InChI
InChI=1S/C25H27FN6O2S2/c1-4-22(33)29-18-6-5-7-19(14-18)30-23-21(26)15-27-24(32-23)31-17-8-10-20(11-9-17)34-12-13-36-25(35)28-16(2)3/h4-11,14-16H,1,12-13H2,2-3H3,(H,28,35)(H,29,33)(H2,27,30,31,32)
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InChIKey
OROKECXPNBPRCA-UHFFFAOYSA-N
Physicochemical Property
logP
5.6223
Rotatable Bonds
11
Heavy Atom Count
36
Polar Areas
100.2
Hydrogen Bond Donor Count
4
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: 155536414
ChEMBL ID
CHEMBL4473486
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 = 98.2 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000003 Ramos Homo sapiens (Human)  1
1
IC50 = 9310 nM
   TI
   LI
   LO
   TS
CL000174 Raji Homo sapiens (Human)  1
1
IC50 = 9580 nM
   TI
   LI
   LO
   TS