Basic information about inhibitors

IPAD-DB ID	S01243
Name	LY2811376
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4 F 2 N 4 S
Molecular Weight	320.4 g/mol
IUPAC Name	(4S)-4-(2, 4-difluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5, 6-dihydro-1, 3-thiazin-2-amine
InChI	InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H, 2-3H2, 1H3, (H2, 18, 21)/t15-/m0/s1
InChIKey	MJQMRGWYPNIERM-HNNXBMFYSA-N
Canonical SMILES	CC1(CCSC(=N1)N)C2=C(C=C(C(=C2)C3=CN=CN=C3)F)F
PubChem CID	44251605
DrugBank Accession Number	-
CAS Registry Number	1194044-20-6

Biological activity data

Ki	-
EC50
IC50	0.24 μM(BACE1),
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects
Research Models	Molecular Docking Simulation
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	320.36
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	298.503
Density(Computed by ADMETlab 2.0)	1.072
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.105
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.135
LogD(Computed by ADMETlab 2.0)	1.98

ADMET properties

logP(Computed by ADMETlab 2.0)	2.411
TPSA(Computed by SwissADME)	89.46
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.75

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55