Basic information about inhibitors

IPAD-DB ID	S00648
Name	3-((6-((2-(dimethylamino)benzyl)(ethyl)amino)hexyl)oxy)-1-hydroxy-9H-thioxanthen- 9-one
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	-
InChI	-
InChIKey	-
Canonical SMILES	-
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.59±0.02 μM(EaAChE), 1.01±0.02 μM(MAO-A), 0.90±0.01 μM(MAO-B)
Inhibition	28.7±0.54%(RatBCHE), 74.8±1.2%(self-induced Aβ1-42 aggregation), 87.7±1.9%(Cu2+-induced Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+
BBB(blood-brain barrier)	PASS
Target Protein	Butyrylcholinesterase (BChE)
Effects	Displayed high inhibitory potency toward AChE, MAO-A and MAO-B, good metal-chelating properties and low toxicity in SH-SY5Y cells, binding to both CAS and PAS of AChE, and could penetrate the BBB
Research Models	Molecular modeling study, in SH-SY5Y cells, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

Lipinski(Computed by SwissADME)
Ghose(Computed by SwissADME)
Veber(Computed by SwissADME)
Egan(Computed by SwissADME)
Muegge(Computed by SwissADME)
Bioavailability Score(Computed by SwissADME)