Basic information about inhibitors

IPAD-DB ID	S00076
Name	(5, 7-Dichloro-8-hydroxyquinolin-2-yl)methyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 2 C l 2 N 4 O 5
Molecular Weight	529.4 g/mol
IUPAC Name	(5, 7-dichloro-8-hydroxyquinolin-2-yl)methyl 4-(5-methoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
InChI	InChI=1S/C25H22Cl2N4O5/c1-35-16-3-5-20-14(10-16)11-21(29-20)24(33)30-6-8-31(9-7-30)25(34)36-13-15-2-4-17-18(26)12-19(27)23(32)22(17)28-15/h2-5, 10-12, 29, 32H, 6-9, 13H2, 1H3
InChIKey	ZVWJDZAVTQQRPF-UHFFFAOYSA-N
Canonical SMILES	COC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C(=O)OCC4=NC5=C(C=C4)C(=CC(=C5O)Cl)Cl
PubChem CID	162394993
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	1.08 μM(self-induced Aβ1-42 aggregation)
IC50
Inhibition	82.3%(Zn2+-induced Aβ1-42 aggregation), 88.3%(Cn2+-induced Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating	Cu2+, Zn2+, Fe2+
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	Inhibit self-, Zn2+- and Cu2+-induced Aβ1-42 aggregation, reduce protein aggregation in HEK-tau and SY5Y-APPsw cells
Research Models	Molecular Docking, in HEK-tau and SY5Y-APPSw cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	529.37
Hac(Computed by SwissADME)	36
Volume(Computed by ADMETlab 2.0)	487.533
Density(Computed by ADMETlab 2.0)	1.083
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.241
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.956
LogD(Computed by ADMETlab 2.0)	3.56

ADMET properties

logP(Computed by ADMETlab 2.0)	4.569
TPSA(Computed by SwissADME)	107.99
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	7

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.55

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55