Basic information about inhibitors

IPAD-DB ID	S00073
Name	1-Benzyl-N-(2-(3-phenylpiperidin-1-yl)ethyl)pyrrolidin-3-amine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 3 3 N 3
Molecular Weight	363.5g/mol
IUPAC Name	-benzyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrrolidin-3-amine
InChI	InChI=1S/C24H33N3/c1-3-8-21(9-4-1)18-27-16-13-24(20-27)25-14-17-26-15-7-12-23(19-26)22-10-5-2-6-11-22/h1-6, 8-11, 23-25H, 7, 12-20H2
InChIKey	CCYAENBYIJKXJM-UHFFFAOYSA-N
Canonical SMILES	C1CC(CN(C1)CCNC2CCN(C2)CC3=CC=CC=C3)C4=CC=CC=C4
PubChem CID	155556548
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	2.39±0.07 μM(eqBCHE)
Inhibition	40.8±1.7%(eeAChE), 25.0±9.2%(hBACE1), 44.9±5.7%(Aβ42), 53.5±6.3%(tau)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	Inhibit AChE, BCHE and BACE1, inhibit Aβ42 and tau aggregation)
Research Models	Molecular modeling, in vivo, in BL21 cells
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	363.54
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	406.606
Density(Computed by ADMETlab 2.0)	0.893
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.304
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.271
LogD(Computed by ADMETlab 2.0)	3.252

ADMET properties

logP(Computed by ADMETlab 2.0)	3.665
TPSA(Computed by SwissADME)	18.51
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.82

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