General Information of the Compound
Compound ID
CP0128509
Compound Name
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
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Structure
Formula
C23H22N4O2
Molecular Weight
386.455
Canonical SMILES
COc1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cccnc1
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InChI
InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)
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InChIKey
TWVGNKMRZLBNOD-UHFFFAOYSA-N
Physicochemical Property
logP
3.09592
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
80.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 11516577
SID: 16618554
ChEMBL ID
CHEMBL566200
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 = 120 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 39.99 nM
2 IC50 = 40 nM