Basic information about inhibitors

IPAD-DB ID	S00151
Name	PcTS
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 2 H 1 8 N 8 O 1 2 S 4
Molecular Weight	834.8 g/mol
IUPAC Name	2, 11, 20, 29, 37, 38, 39, 40-octazanonacyclo[28.6.1.13, 10.112, 19.121, 28.04, 9.013, 18.022, 27.031, 36]tetraconta-1(37), 2, 4(9), 5, 7, 10, 12, 14, 16, 18, 20, 22(27), 23, 25, 28(38), 29, 31(36), 32, 34-nonadecaene-6, 15, 24, 33-tetrasulfonic acid
InChI	InChI=1S/C32H18N8O12S4/c41-53(42, 43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44, 45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50, 51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47, 48)49)3-7-19(23)26(35-31)38-29/h1-12H, (H, 41, 42, 43)(H, 44, 45, 46)(H, 47, 48, 49)(H, 50, 51, 52)(H2, 33, 34, 35, 36, 37, 38, 39, 40)
InChIKey	NUSQOFAKCBLANB-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)O)C8=C5C=CC(=C8)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
PubChem CID	5742784
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Ni, Zn
BBB(blood-brain barrier)
Target Protein	α-syn
Effects	Major changes in AS induced by phthalocyanine derivatives are only local and restricted to the immediate vicinity of aromatic residues at the N-terminal region of AS.
Research Models	Docking study
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	834.79
Hac(Computed by SwissADME)	56
Volume(Computed by ADMETlab 2.0)	702.42
Density(Computed by ADMETlab 2.0)	1.187
nRing(Computed by ADMETlab 2.0)	9
MaxRing(Computed by ADMETlab 2.0)	36
nHet(Computed by ADMETlab 2.0)	24
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	56
Flexibility(Computed by ADMETlab 2.0)	0.071
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.817
LogD(Computed by ADMETlab 2.0)	0.032

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.576
TPSA(Computed by SwissADME)	356.74
Hbond Acceptor(Computed by SwissADME)	18
Hbond Donor(Computed by SwissADME)	6
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)	Yes
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)	-10.43

Druglikeness

Lipinski(Computed by SwissADME)	4
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17