Basic information about inhibitors

IPAD-DB ID	S00012
Name	(E)-N-(2-(1H-indol-3-yl)ethyl)-3-(3, 4-dimethoxyphenyl)acrylamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 2 N 2 O 3
Molecular Weight	350.4g/mol
IUPAC Name	(E)-3-(3, 4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
InChI	InChI=1S/C21H22N2O3/c1-25-19-9-7-15(13-20(19)26-2)8-10-21(24)22-12-11-16-14-23-18-6-4-3-5-17(16)18/h3-10, 13-14, 23H, 11-12H2, 1-2H3, (H, 22, 24)/b10-8+
InChIKey	LUUDTQOEAYLJDX-CSKARUKUSA-N
Canonical SMILES	COC1=C(C=C(C=C1)C=CC(=O)NCCC2=CNC3=CC=CC=C32)OC
PubChem CID	2274391
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	11.51 μM(AChE)
Inhibition	43.73%(BACE1, 50 μM), 10.12±1.23%(Aβ1-42 self-aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Show neuroprotective, inhibit AChE, BACE1 and Aβ1-42 self-aggregation
Research Models	Kinetic study, Molecular docking study, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	350.41
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	370.739
Density(Computed by ADMETlab 2.0)	0.944
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.444
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.007
LogD(Computed by ADMETlab 2.0)	3.468

ADMET properties

logP(Computed by ADMETlab 2.0)	3.2
TPSA(Computed by SwissADME)	63.35
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.85

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