General Information of the Compound
Compound ID
CP0385671
Compound Name
N-[4-[hydroxy(dimethyl)silyl]phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
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Structure
Formula
C16H18F3NO3SSi
Molecular Weight
389.471
Canonical SMILES
C[Si](C)(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C16H18F3NO3SSi/c1-25(2,23)15-10-8-13(9-11-15)20(12-16(17,18)19)24(21,22)14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3
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InChIKey
JZXRTEHVZGXFDD-UHFFFAOYSA-N
Physicochemical Property
logP
2.8486
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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).

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PubChem ID
CID: 127029952
ChEMBL ID
CHEMBL3781062
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: PT02658, Nuclear receptor ROR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11000 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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 630 nM
   TI
   LI
   LO
   TS