Basic information about inhibitors

IPAD-DB ID	S00083
Name	N-(2-(1-Benzylpiperidin-4-yl)ethyl)-3-(1H-indol-3-yl)-propanamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 3 1 N 3 O
Molecular Weight	389.5 g/mol
IUPAC Name	N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(1H-indol-3-yl)propanamide
InChI	InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9, 18, 20, 27H, 10-17, 19H2, (H, 26, 29)
InChIKey	WXTKBXGKRLFVQP-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCC1CCNC(=O)CCC2=CNC3=CC=CC=C32)CC4=CC=CC=C4
PubChem CID	11625278
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.193±0.02μM(AChE), 0.073±0.01μM(BCHE), 0.273±0.05μM(hAChE), 0.056±0.01μM(hBCHE)
Inhibition	56.3±1.32(inhibition of Aβ1–42 aggregation)
Toxicity
ROS(reactive oxygen species)	3.28±0.01
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibit AChE, BCHE and Aβ1-42 aggregation, cross the BBB
Research Models	Molecular modeling studies, kinetic analysis, PC12 cell
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	389.53
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	427.419
Density(Computed by ADMETlab 2.0)	0.911
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.391
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.34
LogD(Computed by ADMETlab 2.0)	3.719

ADMET properties

logP(Computed by ADMETlab 2.0)	3.677
TPSA(Computed by SwissADME)	48.13
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	9

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.74

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