Basic information about inhibitors

IPAD-DB ID	S00116
Name	N1-((7-Methoxybenzo[d][1, 3]dioxol-5-yl)methyl)-N6-(1, 2, 3, 4-tetrahydroacridin-9-yl)hexane-1, 6-diamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 3 5 N 3 O 3
Molecular Weight	461.6 g/mol
IUPAC Name	N-[(7-methoxy-1, 3-benzodioxol-5-yl)methyl]-N'-(1, 2, 3, 4-tetrahydroacridin-9-yl)hexane-1, 6-diamine
InChI	InChI=1S/C28H35N3O3/c1-32-25-16-20(17-26-28(25)34-19-33-26)18-29-14-8-2-3-9-15-30-27-21-10-4-6-12-23(21)31-24-13-7-5-11-22(24)27/h4, 6, 10, 12, 16-17, 29H, 2-3, 5, 7-9, 11, 13-15, 18-19H2, 1H3, (H, 30, 31)
InChIKey	HFAHZYPCTXESLT-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC2=C1OCO2)CNCCCCCCNC3=C4CCCCC4=NC5=CC=CC=C53
PubChem CID	53316536
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	20.52±0.03 nM(AChE), 5.19±0.20 nM(BCHE)
Inhibition	67.13±5.57%(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)	461.6
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	488.331
Density(Computed by ADMETlab 2.0)	0.945
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)	0.37
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.335
LogD(Computed by ADMETlab 2.0)	3.518

ADMET properties

logP(Computed by ADMETlab 2.0)	5.733
TPSA(Computed by SwissADME)	64.64
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	11

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.08

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55