General Information of the Compound
Compound ID
CP0507363
Compound Name
US9481682, 151
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Structure
Formula
C29H27F4N7O3
Molecular Weight
597.573
Canonical SMILES
CCOc1cc(C(=O)Nc2cc(ccn2)C(F)(F)F)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
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InChI
InChI=1S/C29H27F4N7O3/c1-2-43-21-13-18(28(42)37-22-11-16(7-8-35-22)29(31,32)33)20(30)12-19(21)24-25-26(34)36-9-10-39(25)27(38-24)15-3-4-17-5-6-23(41)40(17)14-15/h7-13,15,17H,2-6,14H2,1H3,(H2,34,36)(H,35,37,42)/t15-,17+/m1/s1
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InChIKey
VUOGTHSQQWAQIP-WBVHZDCISA-N
Physicochemical Property
logP
5.0508
Rotatable Bonds
6
Heavy Atom Count
43
Polar Areas
127.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 90283564
ChEMBL ID
CHEMBL4114626
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 = 0.75 nM
   TI
   LI
   LO
   TS