General Information of the Compound
Compound ID
CP0579778
Compound Name
N-[6-[(3R,6R)-5-amino-6-(fluoromethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-fluoropyridin-2-yl]-5-cyano-3-methylpyridine-2-carboxamide
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Structure
Formula
C20H20F2N6O3S
Molecular Weight
462.482
Canonical SMILES
Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N1)C#N
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InChI
InChI=1S/C20H20F2N6O3S/c1-11-6-12(7-23)8-25-15(11)17(29)27-14-5-4-13(22)16(26-14)19(2)10-32(30,31)20(3,9-21)18(24)28-19/h4-6,8H,9-10H2,1-3H3,(H2,24,28)(H,26,27,29)/t19-,20-/m0/s1
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InChIKey
JAVXNEFHLKIHME-PMACEKPBSA-N
Physicochemical Property
logP
1.98677
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
148.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 168283600
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 = 1 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1 nM