General Information of the Compound
Compound ID
CP0114111
Compound Name
(1S,3R)-3-[8-amino-1- (4-{[4- (trifluoromethyl) pyridin-2- yl]carbamoyl}phenyl) imidazo[1,5-a]pyrazin- 3-yl]-1-(1- methylethyl) cyclohexane- carboxylic acid
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Structure
Formula
C29H29F3N6O3
Molecular Weight
566.584
Canonical SMILES
CC(C)[C@@]1(CCC[C@H](C1)c1nc(-c2ccc(cc2)C(=O)Nc2cc(ccn2)C(F)(F)F)c2c(N)nccn12)C(O)=O
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InChI
InChI=1S/C29H29F3N6O3/c1-16(2)28(27(40)41)10-3-4-19(15-28)25-37-22(23-24(33)35-12-13-38(23)25)17-5-7-18(8-6-17)26(39)36-21-14-20(9-11-34-21)29(30,31)32/h5-9,11-14,16,19H,3-4,10,15H2,1-2H3,(H2,33,35)(H,40,41)(H,34,36,39)/t19-,28+/m1/s1
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InChIKey
JXRLLOMGFVZOEW-GDJIYFAZSA-N
Physicochemical Property
logP
6.0292
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
135.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
41

"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: 121455587
ChEMBL ID
CHEMBL4084927
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 = 3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 128 nM