General Information of the Compound
Compound ID
CP0159868
Compound Name
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynylpyridin-3-yl)thiophen-3-yl]-5H-pyrimidin-4-one
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Structure
Formula
C18H18N4OS
Molecular Weight
338.436
Canonical SMILES
CC#Cc1cncc(c1)-c1cc(cs1)[C@]1(C)CC(=O)N(C)C(N)=N1
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InChI
InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)15-7-14(11-24-15)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
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InChIKey
ZDAZONGVCHDCDF-SFHVURJKSA-N
Physicochemical Property
logP
2.5735
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
71.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 71454735
SID: 163461134
ChEMBL ID
CHEMBL2151180
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 = 110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 47 nM