General Information of the Compound
Compound ID
CP0333060
Compound Name
2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-(1-methylcyclopropyl)imidazol-4-one
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Structure
Formula
C20H20ClN3O
Molecular Weight
353.853
Canonical SMILES
CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccc(Cl)c1)C1(C)CC1
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InChI
InChI=1S/C20H20ClN3O/c1-19(9-10-19)20(17(25)24(2)18(22)23-20)15-7-3-5-13(11-15)14-6-4-8-16(21)12-14/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23)
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InChIKey
JIJODFBAJRFDGM-UHFFFAOYSA-N
Physicochemical Property
logP
3.7891
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
58.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 59388490
ChEMBL ID
CHEMBL2011992
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 = 6000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 190 nM