Basic information about inhibitors

IPAD-DB ID	S00119
Name	2-(8-(1-(3-Chlorobenzyl)piperidin-4-ylamino)octyl)-isoindoline-1, 3-dione
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 3 6 C l N 3 O 2
Molecular Weight	482.1 g/mol
IUPAC Name	2-[8-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1, 3-dione
InChI	InChI=1S/C28H36ClN3O2/c29-23-11-9-10-22(20-23)21-31-18-14-24(15-19-31)30-16-7-3-1-2-4-8-17-32-27(33)25-12-5-6-13-26(25)28(32)34/h5-6, 9-13, 20, 24, 30H, 1-4, 7-8, 14-19, 21H2
InChIKey	GHBHHSZWICSFCD-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCC1NCCCCCCCCN2C(=O)C3=CC=CC=C3C2=O)CC4=CC(=CC=C4)Cl
PubChem CID	85468770
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.72±0.038μM(BChE)
Inhibition	72.5±15.9%(self-induced Aβ1–42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)	PASS
Target Protein	Butyrylcholinesterase (BChE)
Effects	Inhibit BChE and Aβ1-42 aggregation, cross the BBB
Research Models	Kinetics studies, in mice,
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	482.06
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	503.308
Density(Computed by ADMETlab 2.0)	0.956
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.691
LogD(Computed by ADMETlab 2.0)	4.081

ADMET properties

logP(Computed by ADMETlab 2.0)	5.29
TPSA(Computed by SwissADME)	52.65
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	12

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)	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)	-5.19

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55