General Information of the Compound
Compound ID
CP0210813
Compound Name
(4S)-4-[2,4-difluoro-5-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    Show/Hide
Structure
Formula
C16H23F2N3OS
Molecular Weight
343.443
Canonical SMILES
COC[C@@H](C)NCc1cc(c(F)cc1F)[C@]1(C)CCSC(N)=N1
    Show/Hide
InChI
InChI=1S/C16H23F2N3OS/c1-10(9-22-3)20-8-11-6-12(14(18)7-13(11)17)16(2)4-5-23-15(19)21-16/h6-7,10,20H,4-5,8-9H2,1-3H3,(H2,19,21)/t10-,16+/m1/s1
    Show/Hide
InChIKey
HKFFPSFZJNYNQZ-HWPZZCPQSA-N
Physicochemical Property
logP
2.7561
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
59.64
Hydrogen Bond Donor Count
2
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137646126
ChEMBL ID
CHEMBL4084653
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 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4180 nM