Basic information about inhibitors

IPAD-DB ID	S01219
Name	N-(4-chloro-2-nitrophenyl)-N’-phenylurea(5)
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 0 C l N 3 O 3
Molecular Weight	291.69 g/mol
IUPAC Name	1-(4-chloro-2-nitrophenyl)-3-phenylurea
InChI	InChI=1S/C13H10ClN3O3/c14-9-6-7-11(12(8-9)17(19)20)16-13(18)15-10-4-2-1-3-5-10/h1-8H, (H2, 15, 16, 18)
InChIKey	YGDJRSABKQRHHV-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
PubChem CID	598987
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	~60-70%(Aβ17-40)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ17-42
Effects	(1)Prevent self-induced A β-aggregation,
Research Models	Molecular docking, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	291.69
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	269.772
Density(Computed by ADMETlab 2.0)	1.079
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.357
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.317
LogD(Computed by ADMETlab 2.0)	3.81

ADMET properties

logP(Computed by ADMETlab 2.0)	3.785
TPSA(Computed by SwissADME)	86.95
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.83

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