Basic information about inhibitors

IPAD-DB ID	S01255
Name	2-{[5-(4-aminophenyl)-4-methyl-4H-1, 2, 4-triazol-3-yl]sulfanyl}-N-phenylacetamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 7 N 5 O S
Molecular Weight	339.4 g/mol
IUPAC Name	2-[[5-(4-aminophenyl)-4-methyl-1, 2, 4-triazol-3-yl]sulfanyl]-N-phenylacetamide
InChI	InChI=1S/C17H17N5OS/c1-22-16(12-7-9-13(18)10-8-12)20-21-17(22)24-11-15(23)19-14-5-3-2-4-6-14/h2-10H, 11, 18H2, 1H3, (H, 19, 23)
InChIKey	JNBKDTPBMMLQNW-UHFFFAOYSA-N
Canonical SMILES	CN1C(=NN=C1SCC(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)N
PubChem CID	839706
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
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	339.41
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	335.474
Density(Computed by ADMETlab 2.0)	1.011
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)	-3.079
LogD(Computed by ADMETlab 2.0)	1.949

ADMET properties

logP(Computed by ADMETlab 2.0)	1.742
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.84

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