Basic information about inhibitors

IPAD-DB ID	S00057
Name	4-Dimethylamino-N-[2-(1, 2, 3, 4-tetrahydroacridin-9-ylamino)ethyl]benzamide hydrochloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 9 C l N 4 O
Molecular Weight	425.0 g/mol
IUPAC Name	4-(dimethylamino)-N-[2-(1, 2, 3, 4-tetrahydroacridin-9-ylamino)ethyl]benzamide;hydrochloride
InChI	InChI=1S/C24H28N4O.ClH/c1-28(2)18-13-11-17(12-14-18)24(29)26-16-15-25-23-19-7-3-5-9-21(19)27-22-10-6-4-8-20(22)23;/h3, 5, 7, 9, 11-14H, 4, 6, 8, 10, 15-16H2, 1-2H3, (H, 25, 27)(H, 26, 29);1H
InChIKey	PFASXTGIKQFHMF-UHFFFAOYSA-N
Canonical SMILES	CN(C)C1=CC=C(C=C1)C(=O)NCCNC2=C3CCCCC3=NC4=CC=CC=C42.Cl
PubChem CID	122185531
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.4±0.1 nM(AChE), 0.5±0.3 nM(BChE)
Inhibition	91.3%(inhibition of Aβ aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibit AChE, BChE and Aβaggregation
Research Models	Molecular modeling , in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	424.97
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	418.483
Density(Computed by ADMETlab 2.0)	0.928
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)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.18
LogD(Computed by ADMETlab 2.0)	3.202

ADMET properties

logP(Computed by ADMETlab 2.0)	4.469
TPSA(Computed by SwissADME)	57.26
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	7

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)	-5.15

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