Basic information about inhibitors

IPAD-DB ID	S00698
Name	2-(benzylamino)-3-chloro-1, 4-naphthoquinone
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	3.2±0.8 μM(Aβ40 aggregation), 9.2±0.6 μM(eeAChE), 3.6±0.3 μM(hMAO-A), 7.7±1.3 nM(hMAO-B)
Inhibition	26±3%(esBChE)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	hMAO-B
Effects	Inhibit self-induced Aβ aggregation, ChE and hMAOs, protect Aβ42-induced toxicity
Research Models	In Sprague Dawley rats, in vitro, Molecular Modeling
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)