General Information of the Compound
Compound ID
CP0165837
Compound Name
2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydro-3H-pyrimidin-4-one
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Structure
Formula
C19H21N3O2
Molecular Weight
323.396
Canonical SMILES
COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1
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InChI
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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InChIKey
LQOCXPOKEPYGTJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.7542
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
67.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 11594966
SID: 16697595
ChEMBL ID
CHEMBL392662
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 = 91000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 380 nM
2 IC50 = 590 nM
3 IC50 = 670 nM