General Information of the Compound
Compound ID
CP0097791
Compound Name
2-amino-4-(3-chlorophenyl)-1-methyl-4-phenyl-1H-imidazol-5(4H)-one
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Structure
Formula
C16H14ClN3O
Molecular Weight
299.761
Canonical SMILES
CN1C(N)=NC(C1=O)(c1ccccc1)c1cccc(Cl)c1
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InChI
InChI=1S/C16H14ClN3O/c1-20-14(21)16(19-15(20)18,11-6-3-2-4-7-11)12-8-5-9-13(17)10-12/h2-10H,1H3,(H2,18,19)
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InChIKey
QWEOCJPATDOXQJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.3703
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
58.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 45488113
SID: 96032896
ChEMBL ID
CHEMBL578410
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 6970 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2500 nM
2 IC50 = 2500.35 nM
3 Ki = 300 nM