Basic information about inhibitors

IPAD-DB ID	C00006
Name	4, 5-Dianilinophthalimide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 1 5 N 3 O 2
Molecular Weight	329.4 g/mol
IUPAC Name	5, 6-dianilinoisoindole-1, 3-dione
InChI	InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12, 21-22H, (H, 23, 24, 25)
InChIKey	AAALVYBICLMAMA-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4
PubChem CID	1697
DrugBank Accession Number	-
CAS Registry Number	145915-58-8

Biological activity data

Ki	-
EC50	-
IC50	~30 μM (fAβ)
Inhibition	-
Toxicity	Coincubation of Aβ with DAPH interfered with the conversion of the peptide to a form that elicits toxicity in a neuronal cell line (IC50= ~0.7 μM)
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	fAβ
Effects	(1) Inhibit early oligomer formation,
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	329.35
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	341.82
Density(Computed by ADMETlab 2.0)	0.963
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-7.482
LogD(Computed by ADMETlab 2.0)	3.31

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	70.23
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.61

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