General Information of the Compound
Compound ID
CP0152027
Compound Name
N-[3-(3-amino-1,5-dimethyl-6-oxo-2H-pyrazin-5-yl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
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Structure
Formula
C19H18F3N5O2
Molecular Weight
405.38
Canonical SMILES
CN1CC(N)=NC(C)(C1=O)c1cccc(NC(=O)c2ccc(cn2)C(F)(F)F)c1
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InChI
InChI=1S/C19H18F3N5O2/c1-18(17(29)27(2)10-15(23)26-18)11-4-3-5-13(8-11)25-16(28)14-7-6-12(9-24-14)19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,26)(H,25,28)
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InChIKey
SLPXAQFTHUFTML-UHFFFAOYSA-N
Physicochemical Property
logP
2.3971
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
100.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 54760133
SID: 131524286
ChEMBL ID
CHEMBL1923295
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 = 68 nM
   TI
   LI
   LO
   TS
2
IC50 = 79 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1380 nM