Basic information about inhibitors

IPAD-DB ID	S00849
Name	PE859
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 2 4 N 4 O 2
Molecular Weight	448.5 g/mol
IUPAC Name	6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole
InChI	InChI=1S/C28H24N4O2/c1-33-28-18-26(34-19-25-4-2-3-14-29-25)12-9-22(28)8-11-24-17-23(31-32-24)10-6-20-5-7-21-13-15-30-27(21)16-20/h2-18, 30H, 19H2, 1H3, (H, 31, 32)/b10-6+, 11-8+
InChIKey	AMBZHNVCLPHAKA-NSJFVGFPSA-N
Canonical SMILES	COC1=C(C=CC(=C1)OCC2=CC=CC=N2)C=CC3=CC(=NN3)C=CC4=CC5=C(C=C4)C=CN5
PubChem CID	66571561
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.66±0.13 μM(tau protein)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Tau protein
Effects
Research Models	Molecular docking, molecular simulations
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	448.52
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	474.719
Density(Computed by ADMETlab 2.0)	0.944
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.276
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.688
LogD(Computed by ADMETlab 2.0)	4.651

ADMET properties

logP(Computed by ADMETlab 2.0)	5.255
TPSA(Computed by SwissADME)	75.82
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.24

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55