General Information of the Compound
Compound ID
CP0427319
Compound Name
2-[4-(4-fluorophenyl)sulfonyl-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-2-yl]-N-pyridin-4-ylacetamide
    Show/Hide
Structure
Formula
C24H18F7N3O4S2
Molecular Weight
609.545
Canonical SMILES
OC(c1ccc2N(CC(CC(=O)Nc3ccncc3)Sc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C24H18F7N3O4S2/c25-15-2-4-18(5-3-15)40(37,38)34-13-17(12-21(35)33-16-7-9-32-10-8-16)39-20-11-14(1-6-19(20)34)22(36,23(26,27)28)24(29,30)31/h1-11,17,36H,12-13H2,(H,32,33,35)
    Show/Hide
InChIKey
YOFKGHWSZHDQNO-UHFFFAOYSA-N
Physicochemical Property
logP
5.2313
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
99.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
40

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145973516
ChEMBL ID
CHEMBL4216643
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
EC50 = 28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 250 nM
   TI
   LI
   LO
   TS
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 2070 nM
   TI
   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 3120 nM
   TI
   LI
   LO
   TS