Basic information about inhibitors

IPAD-DB ID	S00019
Name	6-fluoro-4-(4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl)quinoline-3-carboxylate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 2 F N 7 O 2
Molecular Weight	435.5 g/mol
IUPAC Name	ethyl 6-fluoro-4-[4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
InChI	InChI=1S/C22H22FN7O2/c1-3-32-21(31)17-12-24-18-5-4-15(23)11-16(18)20(17)29-8-6-28(7-9-29)19-10-14(2)27-22-25-13-26-30(19)22/h4-5, 10-13H, 3, 6-9H2, 1-2H3
InChIKey	NHUYKRWOSFLPHU-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)C1=CN=C2C=CC(=CC2=C1N3CCN(CC3)C4=CC(=NC5=NC=NN45)C)F
PubChem CID	134131941
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.042±0.79μM(AChE), 0.51±0.91μM(BCHE)
Inhibition	72.86±1.2%(inhibition of Aβ1–42 aggregation), 80.45±1.11%(inhibition of AChE-induced Ab1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibition of self-induced and AChE - induced Aβaggregation and antioxidant activity
Research Models	Molecular docking , kinetic studies
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	435.45
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	420.547
Density(Computed by ADMETlab 2.0)	1.035
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	28
Flexibility(Computed by ADMETlab 2.0)	0.179
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.769
LogD(Computed by ADMETlab 2.0)	2.999

ADMET properties

logP(Computed by ADMETlab 2.0)	3.507
TPSA(Computed by SwissADME)	88.75
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	0
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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.73

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