Basic information about inhibitors

IPAD-DB ID	D01390
Name	CRID3
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 4 N 2 O 5 S
Molecular Weight	404.5 g/mol
IUPAC Name	1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
InChI	InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey	HUUSXLKCTQDPGL-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O
PubChem CID	9910393
DrugBank Accession Number	-
CAS Registry Number	210826-40-7

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Significantly prevent inflammasome-mediated gene expression in our in vitro AD model system
Research Models	In SH-APP and CHME5 cell
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	404.48
Hac(Computed by SwissADME)	28
Volume(Computed by ADMETlab 2.0)	388.885
Density(Computed by ADMETlab 2.0)	1.039
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	4
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.273
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.106
LogD(Computed by ADMETlab 2.0)	1.392

ADMET properties

logP(Computed by ADMETlab 2.0)	3.26
TPSA(Computed by SwissADME)	117.02
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-6.37

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