Basic information about inhibitors

IPAD-DB ID	S00006
Name	S-3
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 5 C l 2 N O 2
Molecular Weight	382.3 g/mol
IUPAC Name	2-(2-chloro-2, 2-diphenylacetyl)oxyethyl-diethylazanium;chloride
InChI	InChI=1S/C20H24ClNO2.ClH/c1-3-22(4-2)15-16-24-19(23)20(21, 17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H, 3-4, 15-16H2, 1-2H3;1H
InChIKey	UFSBFMDTWVPCIA-UHFFFAOYSA-N
Canonical SMILES	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C
PubChem CID	40585
DrugBank Accession Number	-
CAS Registry Number	902-83-0

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+, Zn2+
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Protect cells from oxidative stress, modulate the aggregation of Aβ, protect neuroblastoma cells from toxic Aβ–metal complexes
Research Models	In HeLa, SH-SY5Y and Ln229 cells, in vitro, docking study
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	505.2
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	412.969
Density(Computed by ADMETlab 2.0)	1.218
nRing(Computed by ADMETlab 2.0)	3
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)	18
Flexibility(Computed by ADMETlab 2.0)	0.389
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-7.71
LogD(Computed by ADMETlab 2.0)	3.527

ADMET properties

logP(Computed by ADMETlab 2.0)	6.232
TPSA(Computed by SwissADME)	59.32
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-4.98

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55