Basic information about inhibitors

IPAD-DB ID	C00733
Name	PBT2
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 1 2 C l 2 N 2 O
Molecular Weight	271.14g/mol
IUPAC Name	5, 7-dichloro-2-[(dimethylamino)methyl]quinolin-8-ol
InChI	InChI=1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5, 17H, 6H2, 1-2H3
InChIKey	YZPOQCQXOSEMAZ-UHFFFAOYSA-N
Canonical SMILES	CN(C)CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl
PubChem CID	10016012
DrugBank Accession Number	-
CAS Registry Number	747408-78-2, 1123760-88-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	Cu2+, Zn2+
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Exhibit moderate affinity for Cu2+ and Zn2+ and can inhibit metal-induced Aβ aggregation and ROS generation in vitro, (2)PBT2 was also shown to induce amyloid degradation by inhibiting glycogen synthase kinase-3 activity via phosphorylation,
Research Models	SY5Y-APPSw cells, Molecular docking, In vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	271.14
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	247.019
Density(Computed by ADMETlab 2.0)	1.093
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0.182
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.963
LogD(Computed by ADMETlab 2.0)	2.686

ADMET properties

logP(Computed by ADMETlab 2.0)	3.31
TPSA(Computed by SwissADME)	36.36 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	2

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.76 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55