Basic information about inhibitors

IPAD-DB ID	S00054
Name	AD-35
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 7 N 3 O 3
Molecular Weight	405.5 g/mol
IUPAC Name	6-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]spiro[[1, 3]dioxolo[4, 5-f]isoindole-7, 1'-cyclopropane]-5-one
InChI	InChI=1S/C24H27N3O3/c28-23-19-13-21-22(30-16-29-21)14-20(19)24(7-8-24)27(23)12-6-17-4-10-26(11-5-17)15-18-3-1-2-9-25-18/h1-3, 9, 13-14, 17H, 4-8, 10-12, 15-16H2
InChIKey	SJXBQKLTADWYTC-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCC1CCN2C(=O)C3=CC4=C(C=C3C25CC5)OCO4)CC6=CC=CC=N6
PubChem CID	72707125
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	793±107 nM(AChE), 31428±993 nM(BCHE)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Could moderately inhibit acetylcholinesterase and metal-induced Aβ aggregation in vitro and showed disassembly of Aβ aggregates
Research Models	In AD rats, in SH-SY5Y cells, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	405.49
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	413.227
Density(Computed by ADMETlab 2.0)	0.981
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	12
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)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.338
LogD(Computed by ADMETlab 2.0)	2.691

ADMET properties

logP(Computed by ADMETlab 2.0)	3.367
TPSA(Computed by SwissADME)	54.9
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.85

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