Basic information about inhibitors

IPAD-DB ID	S01248
Name	N-benzyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 2 1 N 5
Molecular Weight	283.37 g/mol
IUPAC Name	N-benzyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
InChI	InChI=1S/C16H21N5/c1-20-9-11-21(12-10-20)16-17-8-7-15(19-16)18-13-14-5-3-2-4-6-14/h2-8H, 9-13H2, 1H3, (H, 17, 18, 19)
InChIKey	RIUXJXNHHCERLO-UHFFFAOYSA-N
Canonical SMILES	CN1CCN(CC1)C2=NC=CC(=N2)NCC3=CC=CC=C3
PubChem CID	46891016
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	59%(hAChE-induced Aβ1-40 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-40
Effects	Exhibit good inhibition of hAChE-induced aggregation of Aβ1–40 fibrils
Research Models	In SH-SY5Y Neuroblastoma Cell
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	283.37
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	298.788
Density(Computed by ADMETlab 2.0)	0.948
nRing(Computed by ADMETlab 2.0)	3
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)	19
Flexibility(Computed by ADMETlab 2.0)	0.158
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.63
LogD(Computed by ADMETlab 2.0)	2.315

ADMET properties

logP(Computed by ADMETlab 2.0)	2.413
TPSA(Computed by SwissADME)	44.29
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	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)	-6.41

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