General Information of the Compound
Compound ID
CP0520885
Compound Name
N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
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Synonyms
1474110-21-8
AKOS030526564
Benzenesulfonamide, N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-((tetrahydro-2H-pyran-4-yl)
CS-5449
EX-A1179
GSK-2981278
GSK2981278
GTPL9661
HY-19770
L49V5G013I
LZLBRISQTJVZNP-UHFFFAOYSA-N
MolPort-044-561-790
N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
N-(4-ethylphenyl)-3-(hydroxymethyl)-N-isobutyl-4-((tetrahydro-2H-pyran-4-yl)methoxy)benzenesulfonamide
ROR gama modulator 1
SCHEMBL15352875
UNII-L49V5G013I
ZINC142250256
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Structure
Formula
C25H35NO5S
Molecular Weight
461.624
Canonical SMILES
CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
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InChI
InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
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InChIKey
LZLBRISQTJVZNP-UHFFFAOYSA-N
CAS
1474110-21-8
Physicochemical Property
logP
4.398
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
76.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 89875987
ChEMBL ID
CHEMBL4225088
DrugBank ID
DB16319
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000789 HG5LN
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 17 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000001 Jurkat
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 30 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM
2 IC50 = 17 nM
Clinical Information about the Compound
Drug 1 ( GSK2981278 )
Drug Name GSK2981278
Company GlaxoSmithKline Research Triangle Park, NC
Indication
Plaque psoriasis
Phase 2
Target(s)
Nuclear receptor ROR-gamma (RORG)
 Target Info 
Agonist