General Information of the Compound
Compound ID
CP0492951
Compound Name
US9481682, 79
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Structure
Formula
C29H26F3N7O4
Molecular Weight
593.566
Canonical SMILES
COC(=O)Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CC[C@H]2CCC(=O)N2C1
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InChI
InChI=1S/C29H26F3N7O4/c1-43-28(42)37-25-24-23(36-26(38(24)13-12-34-25)18-6-7-20-8-9-22(40)39(20)15-18)16-2-4-17(5-3-16)27(41)35-21-14-19(10-11-33-21)29(30,31)32/h2-5,10-14,18,20H,6-9,15H2,1H3,(H,33,35,41)(H,34,37,42)/t18-,20+/m1/s1
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InChIKey
KUHHDQWMTKWYMH-QUCCMNQESA-N
Physicochemical Property
logP
5.1091
Rotatable Bonds
5
Heavy Atom Count
43
Polar Areas
130.82
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: 77107055
ChEMBL ID
CHEMBL4111790
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 = 7.3 nM
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