General Information of the Compound
Compound ID
CP0470660
Compound Name
US9481682, 171
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Structure
Formula
C26H25F3N8O2
Molecular Weight
538.534
Canonical SMILES
Cn1nc(NC(=O)c2ccc(cc2)-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)cc1C(F)(F)F
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InChI
InChI=1S/C26H25F3N8O2/c1-35-18(26(27,28)29)12-19(34-35)32-25(39)15-4-2-14(3-5-15)21-22-23(30)31-10-11-36(22)24(33-21)16-6-7-17-8-9-20(38)37(17)13-16/h2-5,10-12,16-17H,6-9,13H2,1H3,(H2,30,31)(H,32,34,39)/t16-,17+/m1/s1
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InChIKey
FOQUTLLEYYHDNO-SJORKVTESA-N
Physicochemical Property
logP
3.8515
Rotatable Bonds
4
Heavy Atom Count
39
Polar Areas
123.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 76903330
ChEMBL ID
CHEMBL4115636
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 = 0.41 nM
   TI
   LI
   LO
   TS