Basic information about inhibitors

IPAD-DB ID	S00135
Name	2-(4-Benzhydrylpiperazin-1-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 3 6 N 4 O
Molecular Weight	468.6 g/mol
IUPAC Name	2-(4-benzhydrylpiperazin-1-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
InChI	InChI=1S/C30H36N4O/c35-29(31-28-16-17-33(23-28)22-25-10-4-1-5-11-25)24-32-18-20-34(21-19-32)30(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15, 28, 30H, 16-24H2, (H, 31, 35)
InChIKey	DJNJKJJCGDKECN-UHFFFAOYSA-N
Canonical SMILES	C1CN(CC1NC(=O)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5
PubChem CID	155520659
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	40.0% ± 12.4(h BACE3%), 27.9% ± 2.0(In cellulo Aβ42 inhibition %), 61.2% ± 6.6(In cellulo tau inhibition %),
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects
Research Models	Escherichia coli, molecular docking , in vitro, in Bacterial Cells,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	468.63
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	511.066
Density(Computed by ADMETlab 2.0)	0.916
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.3
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.287
LogD(Computed by ADMETlab 2.0)	4.021

ADMET properties

logP(Computed by ADMETlab 2.0)	4.065
TPSA(Computed by SwissADME)	38.82
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	9

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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.08

Druglikeness

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