General Information of the Compound
Compound ID
CP0043536
Compound Name
(R)-2-amino-4-(3-(2,2-difluoroethoxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
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Structure
Formula
C19H17F4N3O3
Molecular Weight
411.355
Canonical SMILES
CN1C(N)=N[C@](C1=O)(c1ccc(OC(F)F)cc1)c1cccc(OCC(F)F)c1
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InChI
InChI=1S/C19H17F4N3O3/c1-26-16(27)19(25-18(26)24,11-5-7-13(8-6-11)29-17(22)23)12-3-2-4-14(9-12)28-10-15(20)21/h2-9,15,17H,10H2,1H3,(H2,24,25)/t19-/m1/s1
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InChIKey
RFTVUHNWLSBSCT-LJQANCHMSA-N
Physicochemical Property
logP
2.9622
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
77.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 52943373
ChEMBL ID
CHEMBL1270338
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 = 100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM