General Information of the Compound
Compound ID
CP0567858
Compound Name
(4S,6S)-6-(3,5-diethyl-1,2-oxazol-4-yl)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    Show/Hide
Structure
Formula
C18H21F2N3OS
Molecular Weight
365.449
Canonical SMILES
CCc1noc(CC)c1[C@@H]1C[C@](C)(N=C(N)S1)c1ccc(F)cc1F
    Show/Hide
InChI
InChI=1S/C18H21F2N3OS/c1-4-13-16(14(5-2)24-23-13)15-9-18(3,22-17(21)25-15)11-7-6-10(19)8-12(11)20/h6-8,15H,4-5,9H2,1-3H3,(H2,21,22)/t15-,18-/m0/s1
    Show/Hide
InChIKey
ZLDZLGIETAXADT-YJBOKZPZSA-N
Physicochemical Property
logP
4.4857
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
64.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155555473
ChEMBL ID
CHEMBL4552231
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 = 420 nM
   TI
   LI
   LO
   TS