Basic information about inhibitors

IPAD-DB ID	S00005
Name	N-(4-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl)butyl)-7-methoxybenzofuran-2-carboxamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 2 N 2 O 5
Molecular Weight	370.4 g/mol
IUPAC Name	N-[4-(3-hydroxy-2-methyl-4-oxopyridin-1-yl)butyl]-7-methoxy-1-benzofuran-2-carboxamide
InChI	InChI=1S/C20H22N2O5/c1-13-18(24)15(23)8-11-22(13)10-4-3-9-21-20(25)17-12-14-6-5-7-16(26-2)19(14)27-17/h5-8, 11-12, 24H, 3-4, 9-10H2, 1-2H3, (H, 21, 25)
InChIKey	YNRARNSYOALDIN-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=O)C=CN1CCCCNC(=O)C2=CC3=C(O2)C(=CC=C3)OC)O
PubChem CID	162370818
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	408 μM(AChE)
Inhibition	59.3%(Aβ aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Inhibit AChE and Aβ aggregation, present metal chelating capacity and radical scavenging activity
Research Models	Docking study, in SH-SY5Y cell, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	370.4
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	373.66
Density(Computed by ADMETlab 2.0)	0.991
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.444
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.659
LogD(Computed by ADMETlab 2.0)	1.789

ADMET properties

logP(Computed by ADMETlab 2.0)	1.833
TPSA(Computed by SwissADME)	93.7
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.5

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