Basic information about inhibitors

IPAD-DB ID	S01250
Name	PQQ-TME
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 2 N 2 O 8
Molecular Weight	372.3g/mol
IUPAC Name	trimethyl 4, 5-dioxo-1H-pyrrolo[2, 3-f]quinoline-2, 7, 9-tricarboxylate
InChI	InChI=1S/C17H12N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5, 18H, 1-3H3
InChIKey	IYEWQFSKJDXIPI-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=CC(=NC2=C1C3=C(C=C(N3)C(=O)OC)C(=O)C2=O)C(=O)OC
PubChem CID	451469
DrugBank Accession Number	-
CAS Registry Number	74447-88-4

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	Prevent fibrillation of α-synuclein, Aβ1–42, and mouse prion protein in vitro
Research Models	In SH-SY5Y cell, in vitro, kinetic study
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	372.29
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	342.87
Density(Computed by ADMETlab 2.0)	1.085
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.3
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.597
LogD(Computed by ADMETlab 2.0)	1.724

ADMET properties

logP(Computed by ADMETlab 2.0)	1.771
TPSA(Computed by SwissADME)	141.72
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

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)	-7.91

Druglikeness

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