General Information of the Compound
Compound ID
CP0166459
Compound Name
2-amino-4-(2,3-dihydrobenzofuran-5-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one
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Structure
Formula
C23H20N4O2
Molecular Weight
384.439
Canonical SMILES
CN1C(N)=NC(C1=O)(c1ccc2OCCc2c1)c1cccc(c1)-c1cccnc1
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InChI
InChI=1S/C23H20N4O2/c1-27-21(28)23(26-22(27)24,19-7-8-20-16(13-19)9-11-29-20)18-6-2-4-15(12-18)17-5-3-10-25-14-17/h2-8,10,12-14H,9,11H2,1H3,(H2,24,26)
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InChIKey
VACMQJOAIDVTHB-UHFFFAOYSA-N
Physicochemical Property
logP
2.7138
Rotatable Bonds
3
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: 11668120
SID: 16771959
ChEMBL ID
CHEMBL566414
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 = 370 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 119.95 nM
2 IC50 = 120 nM