Basic information about inhibitors

IPAD-DB ID	S00017
Name	3-Methoxy-N-[4-(6-methyl-benzothiazol-2-yl)-phenyl]-benzamide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 1 8 N 2 O 2 S
Molecular Weight	374.5 g/mol
IUPAC Name	3-methoxy-N-[4-(6-methyl-1, 3-benzothiazol-2-yl)phenyl]benzamide
InChI	InChI=1S/C22H18N2O2S/c1-14-6-11-19-20(12-14)27-22(24-19)15-7-9-17(10-8-15)23-21(25)16-4-3-5-18(13-16)26-2/h3-13H, 1-2H3, (H, 23, 25)
InChIKey	DEQLMBYHDRGMNW-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)OC
PubChem CID	1102694
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	9.3±7.2 μM(HD exon 1)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	HD exon 1
Effects	Inhibit huntingtin fibrillogenesis in a dose-dependent
Research Models	In 293 Tet-Off cells, in vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	374.46
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	383.924
Density(Computed by ADMETlab 2.0)	0.974
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)	23
Flexibility(Computed by ADMETlab 2.0)	0.217
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.362
LogD(Computed by ADMETlab 2.0)	4.114

ADMET properties

logP(Computed by ADMETlab 2.0)	5.266
TPSA(Computed by SwissADME)	79.46
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)	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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-4.89

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)	1
Bioavailability Score(Computed by SwissADME)	0.55