Basic information about inhibitors

IPAD-DB ID	S00165
Name	Memoquin
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 8 H 5 6 N 4 O 4
Molecular Weight	632.9 g/mol
IUPAC Name	2, 5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2, 5-diene-1, 4-dione
InChI	InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14, 19-22, 27-28, 39-40H, 5-10, 15-18, 23-26, 29-30H2, 1-4H3
InChIKey	VPXVPJQOPRBXPO-UHFFFAOYSA-N
Canonical SMILES	CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC
PubChem CID	9917279
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	1.55±0.11 nM(hAChE), 28.3±0.30 μM(hAChE-induced Aβ1-40 aggregation), 5.93±0.33 μM(self-induced Aβ1-40 aggregation), 108±23 nM(BACE-1)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Show activity against the formation of ROS and the processing and aggregation of Aβ peptides, and inhibit AChE
Research Models	In SH-SY5Y cells, docking study, in AD11 mouse
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	632.88
Hac(Computed by SwissADME)	46
Volume(Computed by ADMETlab 2.0)	692.918
Density(Computed by ADMETlab 2.0)	0.913
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	1.211
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.351
LogD(Computed by ADMETlab 2.0)	4.434

ADMET properties

logP(Computed by ADMETlab 2.0)	6.418
TPSA(Computed by SwissADME)	83.14
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	24

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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.18

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.55