General Information of the Compound
Compound ID
CP0387637
Compound Name
US9481682, 42
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Structure
Formula
C27H23ClF3N7O2
Molecular Weight
569.975
Canonical SMILES
Nc1nccn2c(nc(-c3ccc(C(=O)Nc4cc(ccn4)C(F)(F)F)c(Cl)c3)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1
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InChI
InChI=1S/C27H23ClF3N7O2/c28-19-11-14(2-5-18(19)26(40)35-20-12-16(7-8-33-20)27(29,30)31)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,33,35,40)/t15-,17+/m1/s1
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InChIKey
FVCOEWDYUFOTSK-WBVHZDCISA-N
Physicochemical Property
logP
5.1664
Rotatable Bonds
4
Heavy Atom Count
40
Polar Areas
118.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 76902942
ChEMBL ID
CHEMBL4107273
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 = 0.52 nM
   TI
   LI
   LO
   TS