Basic information about inhibitors

IPAD-DB ID	S01276
Name	(E)-N-(2-(1H-indol-3-yl)ethyl)-3-(2-chlorophenyl)acrylamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 7 C l N 2 O
Molecular Weight	324.8g/mol
IUPAC Name	(E)-3-(2-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
InChI	InChI=1S/C19H17ClN2O/c20-17-7-3-1-5-14(17)9-10-19(23)21-12-11-15-13-22-18-8-4-2-6-16(15)18/h1-10, 13, 22H, 11-12H2, (H, 21, 23)/b10-9+
InChIKey	MCTKJFQJZQQCFD-MDZDMXLPSA-N
Canonical SMILES	C1=CC=C(C(=C1)C=CC(=O)NCCC2=CNC3=CC=CC=C32)Cl
PubChem CID	26710922
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	21.11 μM(AChE), 1.95 μM(BChE)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Show neuroprotective, inhibit AChE and BChE
Research Models	Kinetic study, Molecular docking study, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	324.8
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	333.777
Density(Computed by ADMETlab 2.0)	0.971
nRing(Computed by ADMETlab 2.0)	3
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)	18
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.214
LogD(Computed by ADMETlab 2.0)	3.917

ADMET properties

logP(Computed by ADMETlab 2.0)	4.067
TPSA(Computed by SwissADME)	44.89
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

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)	-5.2

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