Basic information about inhibitors

IPAD-DB ID	S00009
Name	4-(3-(Dimethylamino)propylamino)-7H-dibenzo[de, h]quinolin-7-one
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 1 N 3 O
Molecular Weight	331.4 g/mol
IUPAC Name	12-[3-(dimethylamino)propylamino]-16-azatetracyclo[7.7.1.02, 7.013, 17]heptadeca-1(16), 2, 4, 6, 9(17), 10, 12, 14-octaen-8-one
InChI	InChI=1S/C21H21N3O/c1-24(2)13-5-11-22-18-9-8-17-19-16(18)10-12-23-20(19)14-6-3-4-7-15(14)21(17)25/h3-4, 6-10, 12, 22H, 5, 11, 13H2, 1-2H3
InChIKey	ZBMIZTIAZBZING-UHFFFAOYSA-N
Canonical SMILES	CN(C)CCCNC1=C2C=CN=C3C2=C(C=C1)C(=O)C4=CC=CC=C43
PubChem CID	52953208
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	57.60%(Aβ1-42 aggregation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects	Show strong inhibition of Aβ1-42
Research Models	In SH-SY5Y cell, docking study, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	331.41
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	355.599
Density(Computed by ADMETlab 2.0)	0.931
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	16
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.238
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.799
LogD(Computed by ADMETlab 2.0)	2.938

ADMET properties

logP(Computed by ADMETlab 2.0)	3.705
TPSA(Computed by SwissADME)	45.23
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
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)	-5.73

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