Basic information about inhibitors

IPAD-DB ID	S00007
Name	1, 4-naphthoquinon-2-yl-L-tryptophan
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 1 6 N 2 O 4
Molecular Weight	360.4 g/mol
IUPAC Name	(2S)-2-[(1, 4-dioxonaphthalen-2-yl)amino]-3-(1H-indol-3-yl)propanoic acid
InChI	InChI=1S/C21H16N2O4/c24-19-10-17(20(25)15-7-2-1-6-14(15)19)23-18(21(26)27)9-12-11-22-16-8-4-3-5-13(12)16/h1-8, 10-11, 18, 22-23H, 9H2, (H, 26, 27)/t18-/m0/s1
InChIKey	DZZUYZXINNHEGM-SFHVURJKSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O
PubChem CID	56605052
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	Aβ
Effects	Stabilize the non-toxic early oligomers and inhibit their further growth into toxic species, inhibit amyloid fibril formation
Research Models	Docking study, in PC12 cell, in drosophila
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	360.36
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	365.7
Density(Computed by ADMETlab 2.0)	0.985
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.174
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.797
LogD(Computed by ADMETlab 2.0)	1.982

ADMET properties

logP(Computed by ADMETlab 2.0)	3.386
TPSA(Computed by SwissADME)	99.26
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.11

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56