General Information of the Compound
Compound ID
CP0348802
Compound Name
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclohexyl-3-methylimidazol-4-one
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Structure
Formula
C22H24ClN3O
Molecular Weight
381.907
Canonical SMILES
CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(c1)-c1cccc(Cl)c1
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InChI
InChI=1S/C22H24ClN3O/c1-26-20(27)22(25-21(26)24,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-19(23)14-16/h5-8,11-14,17H,2-4,9-10H2,1H3,(H2,24,25)
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InChIKey
KQNHFKXHVNOELI-UHFFFAOYSA-N
Physicochemical Property
logP
4.5693
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
58.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 59387534
ChEMBL ID
CHEMBL2011991
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 470 nM