Basic information about inhibitors

IPAD-DB ID	S01263
Name	2-{[5-(4-aminophenyl)-4-methyl-4H-1, 2, 4-triazol-3-yl]sulfanyl}-N-(4-methylphenyl)acetamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 9 N 5 O S
Molecular Weight	353.4 g/mol
IUPAC Name	2-[[5-(4-aminophenyl)-4-methyl-1, 2, 4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
InChI	InChI=1S/C18H19N5OS/c1-12-3-9-15(10-4-12)20-16(24)11-25-18-22-21-17(23(18)2)13-5-7-14(19)8-6-13/h3-10H, 11, 19H2, 1-2H3, (H, 20, 24)
InChIKey	NWYQDRHBZHFSPW-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)N
PubChem CID	1027264
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	Aβ1-42
Effects	Inhibit Aβ1-42  fibrils formation
Research Models	Docking studies, in PC12 cells, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	353.44
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	352.77
Density(Computed by ADMETlab 2.0)	1.001
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.474
LogD(Computed by ADMETlab 2.0)	2.229

ADMET properties

logP(Computed by ADMETlab 2.0)	2.162
TPSA(Computed by SwissADME)	111.13
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-6.67

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