General Information of the Compound
Compound ID
CP0288296
Compound Name
(R)-2-amino-4-(3-(2-fluoropyridin-3-yl)phenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazol-5(4H)-one
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Structure
Formula
C22H19FN4O2
Molecular Weight
390.418
Canonical SMILES
COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1F
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InChI
InChI=1S/C22H19FN4O2/c1-27-20(28)22(26-21(27)24,15-8-10-17(29-2)11-9-15)16-6-3-5-14(13-16)18-7-4-12-25-19(18)23/h3-13H,1-2H3,(H2,24,26)/t22-/m1/s1
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InChIKey
RIWZSRFUUJMOEH-JOCHJYFZSA-N
Physicochemical Property
logP
2.9266
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
80.81
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: 52940827
ChEMBL ID
CHEMBL1271344
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 = 140 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 nM