Basic information about inhibitors

IPAD-DB ID	S00143
Name	1, 3-dibenzyl-2-[4-(benzyloxy)-3-methoxyphenyl] imidazolidine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 1 H 3 2 N 2 O 2
Molecular Weight	464.6 g/mol
IUPAC Name	1, 3-dibenzyl-2-(3-methoxy-4-phenylmethoxyphenyl)imidazolidine
InChI	InChI=1S/C31H32N2O2/c1-34-30-21-28(17-18-29(30)35-24-27-15-9-4-10-16-27)31-32(22-25-11-5-2-6-12-25)19-20-33(31)23-26-13-7-3-8-14-26/h2-18, 21, 31H, 19-20, 22-24H2, 1H3
InChIKey	YEFWOMXEAPTURA-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C2N(CCN2CC3=CC=CC=C3)CC4=CC=CC=C4)OCC5=CC=CC=C5
PubChem CID	5003110
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	αSA53T
Effects	Significant Inhibition of αSA53T Amyloid Fibril Formation, interaction of these compounds with αSA53T inhibited the neurotoxicity of the resultant fibrils toward PC12 cells in vitro.
Research Models	In PC12 cells, molecular docking, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	464.6
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	509.886
Density(Computed by ADMETlab 2.0)	0.91
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.31
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.821
LogD(Computed by ADMETlab 2.0)	4.582

ADMET properties

logP(Computed by ADMETlab 2.0)	5.005
TPSA(Computed by SwissADME)	24.94
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
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)	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)	-4.78

Druglikeness

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