General Information of the Compound
Compound ID
CP0303653
Compound Name
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(methoxymethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
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Structure
Formula
C16H20F2N2O2S
Molecular Weight
342.411
Canonical SMILES
COC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F
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InChI
InChI=1S/C16H20F2N2O2S/c1-9-13-6-11(7-21-2)22-8-16(13,20-15(19)23-9)12-4-3-10(17)5-14(12)18/h3-5,9,11,13H,6-8H2,1-2H3,(H2,19,20)/t9-,11-,13+,16-/m1/s1
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InChIKey
VWZBYKQRKVQAQK-QBTOZTBISA-N
Physicochemical Property
logP
2.6616
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
56.84
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: 73507168
ChEMBL ID
CHEMBL3422240
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
CL000008 H4 Homo sapiens (Human)  1
1
IC50 = 800 nM
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