Basic information about inhibitors

IPAD-DB ID	D01362
Name	Noopept
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 2 N 2 O 4
Molecular Weight	318.4 g/mol
IUPAC Name	ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate
InChI	InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1
InChIKey	PJNSMUBMSNAEEN-AWEZNQCLSA-N
Canonical SMILES	CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2
PubChem CID	180496
DrugBank Accession Number	-
CAS Registry Number	157115-85-0

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-Syn
Effects	Noopept rescues cytotoxicity induced by α-Syn amyloids in SH-SY5Y cells, Noopept decreases ROS level induced by α-Syn amyloids
Research Models	In SH-SY5Y cells, Kinetic Study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	318.37
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	326.811
Density(Computed by ADMETlab 2.0)	0.974
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.643
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.061
LogD(Computed by ADMETlab 2.0)	0.741

ADMET properties

logP(Computed by ADMETlab 2.0)	1.418
TPSA(Computed by SwissADME)	75.71
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	9

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.2

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