Basic information about inhibitors

IPAD-DB ID	S00023
Name	WW
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 2 N 4 O 3
Molecular Weight	390.4 g/mol
IUPAC Name	(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
InChI	InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8, 11-12, 17, 20, 24-25H, 9-10, 23H2, (H, 26, 27)(H, 28, 29)/t17-, 20-/m0/s1
InChIKey	NQIHMZLGCZNZBN-PXNSSMCTSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N
PubChem CID	88656
DrugBank Accession Number	-
CAS Registry Number	20696-60-0

Biological activity data

Ki	-
EC50
IC50	13 µM(Aβ42 ), 2.6 μM(hIAPP peptides)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	hIAPP
Effects
Research Models	SH-SY5Y cell, HEK-293 cell
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	390.44
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	398.835
Density(Computed by ADMETlab 2.0)	0.978
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.364
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.046
LogD(Computed by ADMETlab 2.0)	1.193

ADMET properties

logP(Computed by ADMETlab 2.0)	1.293
TPSA(Computed by SwissADME)	124
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	5
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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.87

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)	0.55