General Information of the Compound
Compound ID
CP0578162
Compound Name
US9481682, 204
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Structure
Formula
C31H28F3N7O3
Molecular Weight
603.605
Canonical SMILES
Nc1nccn2c(nc(-c3ccc(cc3OCCC#C)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1
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InChI
InChI=1S/C31H28F3N7O3/c1-2-3-14-44-23-15-18(30(43)38-24-16-20(10-11-36-24)31(32,33)34)5-8-22(23)26-27-28(35)37-12-13-40(27)29(39-26)19-4-6-21-7-9-25(42)41(21)17-19/h1,5,8,10-13,15-16,19,21H,3-4,6-7,9,14,17H2,(H2,35,37)(H,36,38,43)/t19-,21+/m1/s1
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InChIKey
NKBKOUANIHBRAL-CTNGQTDRSA-N
Physicochemical Property
logP
4.9151
Rotatable Bonds
7
Heavy Atom Count
44
Polar Areas
127.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
44

"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: 90283547
ChEMBL ID
CHEMBL4115363
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