General Information of the Compound
Compound ID
CP0243093
Compound Name
N-[3-[(6R)-4-amino-6-methyl-7H-pyrazolo[1,5-a]pyrazin-6-yl]phenyl]-5-cyanopyridine-2-carboxamide
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Structure
Formula
C20H17N7O
Molecular Weight
371.404
Canonical SMILES
C[C@]1(Cn2nccc2C(N)=N1)c1cccc(NC(=O)c2ccc(cn2)C#N)c1
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InChI
InChI=1S/C20H17N7O/c1-20(12-27-17(7-8-24-27)18(22)26-20)14-3-2-4-15(9-14)25-19(28)16-6-5-13(10-21)11-23-16/h2-9,11H,12H2,1H3,(H2,22,26)(H,25,28)/t20-/m0/s1
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InChIKey
WNSFYBCKLLABCJ-FQEVSTJZSA-N
Physicochemical Property
logP
2.03638
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
121.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 60194610
SID: 144200869
ChEMBL ID
CHEMBL4521954
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
CL000475 SK-N-BE(2)-C Homo sapiens (Human)  1
1
IC50 = 2.188 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.571 nM
2 IC50 = 4.6 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1800 nM
   TI
   LI
   LO
   TS