General Information of the Compound
Compound ID
CP0288298
Compound Name
(S)-2-amino-1-methyl-4-phenyl-4-(4-(trifluoromethoxy)phenyl)-1H-imidazol-5(4H)-one
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Structure
Formula
C17H14F3N3O2
Molecular Weight
349.312
Canonical SMILES
CN1C(N)=N[C@@](C1=O)(c1ccccc1)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C17H14F3N3O2/c1-23-14(24)16(22-15(23)21,11-5-3-2-4-6-11)12-7-9-13(10-8-12)25-17(18,19)20/h2-10H,1H3,(H2,21,22)/t16-/m0/s1
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InChIKey
TVFYWSHHVQUWML-INIZCTEOSA-N
Physicochemical Property
logP
2.6155
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
67.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 52940915
ChEMBL ID
CHEMBL1271451
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 = 810 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1420 nM