General Information of the Compound
Compound ID
CP0126610
Compound Name
2-amino-5-cyclopropyl-5-[3-(5-methoxypyridin-3-yl)phenyl]-3-methylimidazol-4-one
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Structure
Formula
C19H20N4O2
Molecular Weight
336.395
Canonical SMILES
COc1cncc(c1)-c1cccc(c1)C1(N=C(N)N(C)C1=O)C1CC1
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InChI
InChI=1S/C19H20N4O2/c1-23-17(24)19(14-6-7-14,22-18(23)20)15-5-3-4-12(8-15)13-9-16(25-2)11-21-10-13/h3-5,8-11,14H,6-7H2,1-2H3,(H2,20,22)
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InChIKey
VBEPQYVSCSCKOC-UHFFFAOYSA-N
Physicochemical Property
logP
2.1492
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
80.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 59387407
ChEMBL ID
CHEMBL2012004
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 = 390 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 100 nM