General Information of the Compound
Compound ID
CP0291173
Compound Name
(R,E)-2-amino-4-(3-(2-cyclopropylvinyl)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
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Structure
Formula
C22H21F2N3O2
Molecular Weight
397.425
Canonical SMILES
CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(\C=C\C2CC2)c1
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InChI
InChI=1S/C22H21F2N3O2/c1-27-19(28)22(26-21(27)25,16-9-11-18(12-10-16)29-20(23)24)17-4-2-3-15(13-17)8-7-14-5-6-14/h2-4,7-14,20H,5-6H2,1H3,(H2,25,26)/b8-7+/t22-/m1/s1
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InChIKey
FTTYYLWQRQSZMF-VQKOGROQSA-N
Physicochemical Property
logP
3.7415
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
67.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 52948200
ChEMBL ID
CHEMBL1270434
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 350 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 90 nM