General Information of the Compound
Compound ID
CP0238445
Compound Name
N-[3-(3-amino-1,5-dimethyl-6-oxo-2H-pyrazin-5-yl)phenyl]-5-cyanopyridine-2-carboxamide
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Structure
Formula
C19H18N6O2
Molecular Weight
362.393
Canonical SMILES
CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(cn2)C#N)c1
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InChI
InChI=1S/C19H18N6O2/c1-19(18(27)25(2)11-16(21)24-19)13-4-3-5-14(8-13)23-17(26)15-7-6-12(9-20)10-22-15/h3-8,10H,11H2,1-2H3,(H2,21,24)(H,23,26)
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InChIKey
MFNPKKFGRAJHQS-UHFFFAOYSA-N
Physicochemical Property
logP
1.24998
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
124.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 54760134
SID: 131524287
ChEMBL ID
CHEMBL1923294
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
CL000151 SK-N-BE(2) Homo sapiens (Human)  2
1
IC50 = 151 nM
   TI
   LI
   LO
   TS
2
IC50 = 186 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 813 nM