Basic information about inhibitors

IPAD-DB ID	S00172
Name	CBBR
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 4 5 H 4 4 N 3 N a O 7 S 2
Molecular Weight	826.0 g/mol
IUPAC Name	sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2, 5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
InChI	InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49, 50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52, 53)54;/h7-30H, 4-6, 31-32H2, 1-3H3, (H2, 49, 50, 51, 52, 53, 54);/q;+1/p-1
InChIKey	NKLPQNGYXWVELD-UHFFFAOYSA-M
Canonical SMILES	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+]
PubChem CID	61365
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	Not only efficiently inhibit fibrillisation but also disrupt existing fibrils, prevented the appearance of A11 epitopes which are marker of toxicity
Research Models	In BL21 E. Coli  cells, in SH-SY5Y cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	825.97
Hac(Computed by SwissADME)	58
Volume(Computed by ADMETlab 2.0)	815.666
Density(Computed by ADMETlab 2.0)	0.984
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	-1
nRig(Computed by ADMETlab 2.0)	42
Flexibility(Computed by ADMETlab 2.0)	0.357
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.844
LogD(Computed by ADMETlab 2.0)	2.46

ADMET properties

logP(Computed by ADMETlab 2.0)	5.927
TPSA(Computed by SwissADME)	158.67
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	15

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)	-5.71

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	2
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17