General Information of the Compound
Compound ID
CP0280477
Compound Name
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
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Structure
Formula
C17H16N4OS
Molecular Weight
324.409
Canonical SMILES
CN1C(=O)C[C@](C)(N=C1N)c1cc(cs1)-c1cccc(c1)C#N
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InChI
InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
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InChIKey
MLNWGLXMDFUREO-KRWDZBQOSA-N
Physicochemical Property
logP
2.67878
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
82.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 11631207
SID: 16734361
ChEMBL ID
CHEMBL2151138
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 = 68 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 57 nM