General Information of the Compound
Compound ID
CP0538024
Compound Name
(4S,6S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-4-phenyl-5,6-dihydro-1,3-thiazin-2-amine
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Structure
Formula
C16H19N3OS
Molecular Weight
301.415
Canonical SMILES
Cc1noc(C)c1[C@@H]1C[C@](C)(N=C(N)S1)c1ccccc1
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InChI
InChI=1S/C16H19N3OS/c1-10-14(11(2)20-19-10)13-9-16(3,18-15(17)21-13)12-7-5-4-6-8-12/h4-8,13H,9H2,1-3H3,(H2,17,18)/t13-,16-/m0/s1
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InChIKey
PWMAAOXLSVJXLA-BBRMVZONSA-N
Physicochemical Property
logP
3.69954
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
64.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 155561129
ChEMBL ID
CHEMBL4574888
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 = 480 nM
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