Basic information about inhibitors

IPAD-DB ID	C00398
Name	GTS-21
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 0 N 2 O 2
Molecular Weight	308.4 g/mol
IUPAC Name	3-[(5E)-5-[(2, 4-dimethoxyphenyl)methylidene]-3, 4-dihydro-2H-pyridin-6-yl]pyridine
InChI	InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3, 6-9, 11-13H, 4-5, 10H2, 1-2H3/b15-11+
InChIKey	RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Canonical SMILES	COC1=CC(=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3)OC
PubChem CID	5310985
DrugBank Accession Number	DB05708
CAS Registry Number	148372-04-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	(1) GTS-21 dose-dependently suppresses LPS-induced IL6 and TNF secretion in primary mouse macrophages endogenously expressing α7 nAChRs, (2)GTS-21 also blocks TNF-induced phosphorylation of NFκB inhibitor alpha (IκBα), (3) GTS-21 significantly inhibited LPS-induced IL6 and TNF secretion in macrophages isolated from knockout mice lacking α7 nAChRs,
Research Models	Male C57BL/6 wild type and α7 nAChR knockout mice, Mouse primary macrophages
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	308.37
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	329.993
Density(Computed by ADMETlab 2.0)	0.934
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.211
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.619
LogD(Computed by ADMETlab 2.0)	2.752

ADMET properties

logP(Computed by ADMETlab 2.0)	3.261
TPSA(Computed by SwissADME)	43.71
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	4

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)	-6.08

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