General Information of the Compound
Compound ID
CP0343390
Compound Name
2-amino-5-[3-(3-chlorophenyl)phenyl]-3,5-dimethylimidazol-4-one
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Structure
Formula
C17H16ClN3O
Molecular Weight
313.788
Canonical SMILES
CN1C(N)=NC(C)(C1=O)c1cccc(c1)-c1cccc(Cl)c1
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InChI
InChI=1S/C17H16ClN3O/c1-17(15(22)21(2)16(19)20-17)13-7-3-5-11(9-13)12-6-4-8-14(18)10-12/h3-10H,1-2H3,(H2,19,20)
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InChIKey
NOHPEKSBDPSXOM-UHFFFAOYSA-N
Physicochemical Property
logP
3.0089
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
58.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 11738522
SID: 16844844
ChEMBL ID
CHEMBL2011985
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 = 4800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 720 nM