Basic information about inhibitors

IPAD-DB ID	C00593
Name	Chicago sky blue 6B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 2 4 N 6 N a 4 O 1 6 S 4
Molecular Weight	992.8 g/mol
IUPAC Name	tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5, 7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1, 3-disulfonate
InChI	InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43, 44)45)13-27(59(49, 50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46, 47)48)14-28(60(52, 53)54)32(36)30(18)34(22)42;;;;/h3-14, 41-42H, 35-36H2, 1-2H3, (H, 43, 44, 45)(H, 46, 47, 48)(H, 49, 50, 51)(H, 52, 53, 54);;;;/q;4*+1/p-4
InChIKey	BPHHNXJPFPEJOF-UHFFFAOYSA-J
Canonical SMILES	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
PubChem CID	17460
DrugBank Accession Number	-
CAS Registry Number	259444

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Prevent Aβ toxicity in neurons
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) CSB6B could directly inhibit Aβ aggregation and prevent Aβ toxicity in neurons, (2)CSB6B was found to effectively inhibit the production of pro-inflammatory cytokines, including tumor necrosis factor-α and interleukin-1β, without affecting cell viability in BV2 microglia cells stimulated by Aβ oligomer and lipopolysaccharide, (3)CSB6B significantly reduced mRNA expression of inducible nitric oxide synthase and increased mRNA expression of arginase-1, suggesting that CSB6B might promote the polarization of BV2 cells into M2 phenotype, (4)In Aβ oligomer-treated mice, hippocampal injection of CSB6B prevented cognitive impairments, and attenuated pro-inflammatory cytokines production, (5)CSB6B inhibited nuclear transcription factor-κB (NF-κB), and restrainedthe activation of NOD-like receptor pyrin domain containing-3 (NLRP3) both in vitro and in vivo,
Research Models	BV2 cells, ICR mice, in vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	992.8
Hac(Computed by SwissADME)	64
Volume(Computed by ADMETlab 2.0)	773.212
Density(Computed by ADMETlab 2.0)	1.164
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	26
fChar(Computed by ADMETlab 2.0)	-4
nRig(Computed by ADMETlab 2.0)	44
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.757
LogD(Computed by ADMETlab 2.0)	0.14

ADMET properties

logP(Computed by ADMETlab 2.0)	2.605
TPSA(Computed by SwissADME)	422.72
Hbond Acceptor(Computed by SwissADME)	20
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	11

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)	-9.83

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