Basic information about inhibitors

IPAD-DB ID	S00105
Name	N1-((7-Methoxybenzo[d][1, 3]dioxol-5-yl)methyl)-N4-(1, 2, 3, 4-tetrahydroacridin-9-yl)butane-1, 4-diamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 6 H 3 1 N 3 O 3
Molecular Weight	433.5 g/mol
IUPAC Name	N-[(7-methoxy-1, 3-benzodioxol-5-yl)methyl]-N'-(1, 2, 3, 4-tetrahydroacridin-9-yl)butane-1, 4-diamine
InChI	InChI=1S/C26H31N3O3/c1-30-23-14-18(15-24-26(23)32-17-31-24)16-27-12-6-7-13-28-25-19-8-2-4-10-21(19)29-22-11-5-3-9-20(22)25/h2, 4, 8, 10, 14-15, 27H, 3, 5-7, 9, 11-13, 16-17H2, 1H3, (H, 28, 29)
InChIKey	BBNKADDZFBAJIC-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC2=C1OCO2)CNCCCCNC3=C4CCCCC4=NC5=CC=CC=C53
PubChem CID	53317862
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	113.02±1.67 nM(AChE), 46.29±3.2 nM(BCHE)
Inhibition	63.81±3.22%(Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Have high ChEs inhibitory potency and good selectivity for BCHE over AChE, exhibit self-induced Ab aggregation activity
Research Models	In vitro, docking study, kinetic study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	433.54
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	453.739
Density(Computed by ADMETlab 2.0)	0.955
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.296
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.373
LogD(Computed by ADMETlab 2.0)	3.055

ADMET properties

logP(Computed by ADMETlab 2.0)	4.849
TPSA(Computed by SwissADME)	64.64
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	9

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.42

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