Basic information about inhibitors

IPAD-DB ID	C00746
Name	5, 7-Dichloro-8-hydroxyquinolin-2-yl)methyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate (18f)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
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	OC1=C2C(C=CC(COC(N3CCN(C(C4=CC5=C(C=CC(OC)=C5)N4)=O)CC3)=O)=N2)=C(Cl)C=C1Cl
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	1.08 μM(Aβ1-42)
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	Cu2+, Zn2+, Fe2+
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Hybrid compound 18f afforded 82.3% and 88.3% inhibition, respectively, against Cu2+- induced and Zn2+- induced Aβ1–42 aggregation,
Research Models	SY5Y-APPSw cells, Molecular docking, In vitro
Main Source	-
Ref. Link

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)	4.83
TPSA(Computed by SwissADME)	107.99 Ų
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 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MW>500
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55