General Information of the Compound
Compound ID
CP0495854
Compound Name
N-[3-[[8-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]imidazo[1,5-a]quinoxalin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
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Structure
Formula
C32H30F3N7O2
Molecular Weight
601.633
Canonical SMILES
CN(C)C\C=C\C(=O)N(C)c1ccc2nc(Nc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)c3cncn3c2c1
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InChI
InChI=1S/C32H30F3N7O2/c1-20-10-11-23(37-31(44)21-7-5-8-22(15-21)32(33,34)35)16-26(20)39-30-28-18-36-19-42(28)27-17-24(12-13-25(27)38-30)41(4)29(43)9-6-14-40(2)3/h5-13,15-19H,14H2,1-4H3,(H,37,44)(H,38,39)/b9-6+
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InChIKey
SIKNLOGXXNNBCE-RMKNXTFCSA-N
Physicochemical Property
logP
6.28622
Rotatable Bonds
8
Heavy Atom Count
44
Polar Areas
94.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 57401624
ChEMBL ID
CHEMBL1916879
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 = 16.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT00875, Tyrosine-protein kinase Lyn
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1.55 nM
   TI
   LI
   LO
   TS