Basic information about inhibitors

IPAD-DB ID	S00133
Name	N-[(1-(3, 5-Difluorobenzyl)piperidin-4-yl)methyl]-4, 5-bis( p-tolyl)thiazol-2-ylamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 3 1 F 2 N 3 S
Molecular Weight	503.7 g/mol
IUPAC Name	N-[[1-[(3, 5-difluorophenyl)methyl]piperidin-4-yl]methyl]-4, 5-bis(4-methylphenyl)-1, 3-thiazol-2-amine
InChI	InChI=1S/C30H31F2N3S/c1-20-3-7-24(8-4-20)28-29(25-9-5-21(2)6-10-25)36-30(34-28)33-18-22-11-13-35(14-12-22)19-23-15-26(31)17-27(32)16-23/h3-10, 15-17, 22H, 11-14, 18-19H2, 1-2H3, (H, 33, 34)
InChIKey	QGKQRUPULPYQAC-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)C2=C(SC(=N2)NCC3CCN(CC3)CC4=CC(=CC(=C4)F)F)C5=CC=C(C=C5)C
PubChem CID	139600209
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.30±0.01μM(AChE), 1.84±0.03μM(BCHE)
Inhibition	26.75±2.91%(self-induced Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	Aβ1-42
Effects	Inhibit AChE, BCHE and Aβ1-42 aggregation
Research Models	Docking studies, pharmacokinetic studies, SH-SY5Y cell
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	503.65
Hac(Computed by SwissADME)	36
Volume(Computed by ADMETlab 2.0)	519.287
Density(Computed by ADMETlab 2.0)	0.969
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.924
LogD(Computed by ADMETlab 2.0)	5.178

ADMET properties

logP(Computed by ADMETlab 2.0)	6.568
TPSA(Computed by SwissADME)	56.4
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-3.83

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.17