Basic information about inhibitors

IPAD-DB ID	S00791
Name	3, 3‘-bis(β-hydroxyethyl)-9-ethyl-5, 5‘-dimethoxythiacarbocyanine iodide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight
IUPAC Name
InChI
InChIKey
Canonical SMILES
PubChem CID
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	170 ± 10 nM
EC50
IC50	280 ± 20 nM(htau40), 630 ± 20 nM(pseudophosphorylation mutant htau40T212E), 420 ± 310 nM(nonglycated htau40 C291A), 1.3 ± 0.6 μM(glycated htau40 C322A)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Tau protein
Effects	(1)N744 selectively inhibited the extension phase of fibrillization, leading to slower growth rates for the filament population and decreased total filament length(i.e., total filament mass) at the reaction plateau, (2) these data predict that N744 inhibits tau fibrillization either indirectly by sequestering the tau protomer or directly by decreasing the rates of association and/or increasing rates of dissociation from filament ends,
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)
Hbond Acceptor(Computed by SwissADME)
Hbond Donor(Computed by SwissADME)
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)
BBB(blood-brain barrier) Permeant(Computed by SwissADME)
P-gp Substrate(Computed by SwissADME)
CYP1A2 Inhibitor(Computed by SwissADME)
CYP2C19 Inhibitor(Computed by SwissADME)
CYP2C9 Inhibitor(Computed by SwissADME)
CYP2D6 Inhibitor(Computed by SwissADME)
CYP3A4 Inhibitor(Computed by SwissADME)
log Kp(Skin Permeation)(Computed by SwissADME)

Druglikeness

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