Basic information about inhibitors

IPAD-DB ID	C00585
Name	Varoglutamstat(PQ912)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 0 N 4 O 2
Molecular Weight	336.4 g/mol
IUPAC Name	(5S)-1-(3H-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
InChI	InChI=1S/C19H20N4O2/c1-2-9-25-15-6-3-13(4-7-15)18-11-20-19(24)23(18)14-5-8-16-17(10-14)22-12-21-16/h3-8, 10, 12, 18H, 2, 9, 11H2, 1H3, (H, 20, 24)(H, 21, 22)/t18-/m1/s1
InChIKey	XHIKZWOEFZENIX-GOSISDBHSA-N
Canonical SMILES	CCCOC1=CC=C(C=C1)C2CNC(=O)N2C3=CC4=C(C=C3)N=CN4
PubChem CID	51030870
DrugBank Accession Number	-
CAS Registry Number	1276021-65-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	(1) The combination of Varoglutamstat (PQ912) and a pGlu3-Aβ-specific antibody (m6) of treatment resulted in significant reductions of Aβ by 45–65%,
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	336.39
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	343.43
Density(Computed by ADMETlab 2.0)	0.979
nRing(Computed by ADMETlab 2.0)	4
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)	22
Flexibility(Computed by ADMETlab 2.0)	0.227
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-5.418
LogD(Computed by ADMETlab 2.0)	3.099

ADMET properties

logP(Computed by ADMETlab 2.0)	3.216
TPSA(Computed by SwissADME)	70.25
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.34

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