General Information of the Compound
Compound ID
CP0296892
Compound Name
2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydro-3H-pyrimidin-4-one
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Structure
Formula
C21H25N3O2
Molecular Weight
351.45
Canonical SMILES
COc1cccc(c1)-c1cccc(CCC2(C)CC(=O)N(C)C(N)=N2)c1
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InChI
InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)
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InChIKey
VDFBMQAUECXNKR-UHFFFAOYSA-N
Physicochemical Property
logP
3.2303
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
67.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 11537623
SID: 16639715
ChEMBL ID
CHEMBL393911
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 = 640 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 200 nM