Basic information about inhibitors

IPAD-DB ID	S00048
Name	2-Fluoro-N-[4-(1, 2, 3, 4-tetrahydroacridin-9-ylamino)butyl]benzamide hydrochloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 6 F N 3 O
Molecular Weight	391.5 g/mol
IUPAC Name	2-fluoro-N-[4-(1, 2, 3, 4-tetrahydroacridin-9-ylamino)butyl]benzamide
InChI	InChI=1S/C24H26FN3O/c25-20-12-4-1-9-17(20)24(29)27-16-8-7-15-26-23-18-10-2-5-13-21(18)28-22-14-6-3-11-19(22)23/h1-2, 4-5, 9-10, 12-13H, 3, 6-8, 11, 14-16H2, (H, 26, 28)(H, 27, 29)
InChIKey	GKFHMEQQMKLVMW-UHFFFAOYSA-N
Canonical SMILES	C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCNC(=O)C4=CC=CC=C4F
PubChem CID	126963305
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	41.37±5.94 nM(AChE), 1.39±0.17 nM(BChE)
Inhibition	72.72%(Aβ aggregation, 25μM), 77.32%(Aβ aggregation, 50μM), 80.43%(Aβ aggregation, 100μM)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Inhibitor reveals inhibition of β-amyloid aggregation and the cytotoxicity
Research Models	In vitro, Molecular modeling
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	391.48
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	413.554
Density(Computed by ADMETlab 2.0)	0.946
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.292
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.79
LogD(Computed by ADMETlab 2.0)	3.535

ADMET properties

logP(Computed by ADMETlab 2.0)	5.082
TPSA(Computed by SwissADME)	54.02
Hbond Acceptor(Computed by SwissADME)	3
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)	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

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)	1
Bioavailability Score(Computed by SwissADME)	0.55