Basic information about inhibitors

IPAD-DB ID	S00847
Name	5, 7-Dibromo-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 B r 2 N 4 O 5
Molecular Weight	618.3 g/mol
IUPAC Name	(5, 7-dibromo-8-hydroxyquinolin-2-yl)methyl 4-(5-methoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
InChI	InChI=1S/C25H22Br2N4O5/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	COYDAQRGZBCOGM-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)Br)Br
PubChem CID	162395872
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	2.49 μM(Aβ1-42)
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects
Research Models	SY5Y-APPSw cells, Molecular docking, In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	618.27
Hac(Computed by SwissADME)	36
Volume(Computed by ADMETlab 2.0)	495.678
Density(Computed by ADMETlab 2.0)	1.243
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)	-5.499
LogD(Computed by ADMETlab 2.0)	3.481

ADMET properties

logP(Computed by ADMETlab 2.0)	4.564
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)	-7.01

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)	1
Bioavailability Score(Computed by SwissADME)	0.55