Basic information about inhibitors

IPAD-DB ID	S01233
Name	SynuClean-D
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 5 F 3 N 4 O 5
Molecular Weight	354.2g/mol
IUPAC Name	5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
InChI	InChI=1S/C13H5F3N4O5/c14-13(15, 16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4H, (H, 18, 21)
InChIKey	OJRLTEJFYMZKQB-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=C(C(=O)N2)C#N)C(F)(F)F)[N+](=O)[O-]
PubChem CID	2726228
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	α-syn
Effects	Inhibit α-syn aggregation, disrupt preformed α-syn fibrils,
Research Models	In vitro, in H4 and SH-SY5Y cell, in C. elegans
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	354.2
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	296.068
Density(Computed by ADMETlab 2.0)	1.196
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.477
LogD(Computed by ADMETlab 2.0)	2.39

ADMET properties

logP(Computed by ADMETlab 2.0)	2.471
TPSA(Computed by SwissADME)	148.29
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.34

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55