Basic information about inhibitors

IPAD-DB ID	S00843
Name	N-(6-Phenylcarbamoyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 3 H 1 7 N 3 O 4 S
Molecular Weight	431.5 g/mol
IUPAC Name	methyl 4-[[6-(phenylcarbamoyl)-1, 3-benzothiazol-2-yl]carbamoyl]benzoate
InChI	InChI=1S/C23H17N3O4S/c1-30-22(29)15-9-7-14(8-10-15)20(27)26-23-25-18-12-11-16(13-19(18)31-23)21(28)24-17-5-3-2-4-6-17/h2-13H, 1H3, (H, 24, 28)(H, 25, 26, 27)
InChIKey	UQKNWKDPYJSLJM-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=CC=C(C=C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NC4=CC=CC=C4
PubChem CID	1092394
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	1.2±0.5 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
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	431.46
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	424.525
Density(Computed by ADMETlab 2.0)	1.015
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.269
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.814
LogD(Computed by ADMETlab 2.0)	3.386

ADMET properties

logP(Computed by ADMETlab 2.0)	3.949
TPSA(Computed by SwissADME)	125.63
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.92

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