Basic information about inhibitors

IPAD-DB ID	S00001
Name	4-chloro-N-(4-methoxyphenyl-6-(4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl)- 1, 3, 5-triazin-2-amine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 1 C l N 1 0 O
Molecular Weight	452.9 g/mol
IUPAC Name	4-chloro-N-(4-methoxyphenyl)-6-[4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl]-1, 3, 5-triazin-2-amine
InChI	InChI=1S/C20H21ClN10O/c1-13-11-16(31-19(24-13)22-12-23-31)29-7-9-30(10-8-29)20-27-17(21)26-18(28-20)25-14-3-5-15(32-2)6-4-14/h3-6, 11-12H, 7-10H2, 1-2H3, (H, 25, 26, 27, 28)
InChIKey	YHMGUHMAWJMHLB-UHFFFAOYSA-N
Canonical SMILES	CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)C4=NC(=NC(=N4)NC5=CC=C(C=C5)OC)Cl
PubChem CID	145951162
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.092±0.001 μM(AChE), 1.52±0.08μM(BCHE)
Inhibition	68.52±0.39%(Aβ1-42 aggregation), 66.6%(Cu2+ -induced Aβ aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Significant anti-Aβ1-42 aggregation potency, significant inhibition of self-induced and AChE-mediated Aβ aggregation, exhibited better Cu 2+-induced Aβ1-42 aggregation inhibitory potency
Research Models	Molecular docking studies, in vitro, kinetic study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	452.9
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	419.298
Density(Computed by ADMETlab 2.0)	1.078
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.429
LogD(Computed by ADMETlab 2.0)	2.963

ADMET properties

logP(Computed by ADMETlab 2.0)	3.343
TPSA(Computed by SwissADME)	109.49
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.41

Druglikeness

Lipinski(Computed by SwissADME)	1
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