Basic information about inhibitors

IPAD-DB ID	S00090
Name	N1, N7-bis((7-methoxybenzo[d][1, 3]dioxol-5-yl)methyl)heptane-1, 7-diamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 3 4 N 2 O 6
Molecular Weight	458.5 g/mol
IUPAC Name	N, N'-bis[(7-methoxy-1, 3-benzodioxol-5-yl)methyl]heptane-1, 7-diamine
InChI	InChI=1S/C25H34N2O6/c1-28-20-10-18(12-22-24(20)32-16-30-22)14-26-8-6-4-3-5-7-9-27-15-19-11-21(29-2)25-23(13-19)31-17-33-25/h10-13, 26-27H, 3-9, 14-17H2, 1-2H3
InChIKey	FSQWGCQSCBWZSL-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=CC2=C1OCO2)CNCCCCCCCNCC3=CC4=C(C(=C3)OC)OCO4
PubChem CID	53484108
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	4.24±0.08 μM(AChE), 3.02±0.18 μM(BCHE)
Inhibition	40.3%(self-mediated Aβ fibril aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibit AChE and BCHE in the micromolar range, exhibit self-mediated Aβ fibril aggregation inhibition activity
Research Models	In SH-SY5Y cell, in vitro, kinetic study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	458.55
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	465.646
Density(Computed by ADMETlab 2.0)	0.984
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.7
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.069
LogD(Computed by ADMETlab 2.0)	2.971

ADMET properties

logP(Computed by ADMETlab 2.0)	3.276
TPSA(Computed by SwissADME)	79.44
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	14

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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.34

Druglikeness

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