GSK2981278 - Moligand™, 10mM in DMSO , Agonist of RAR-related orphan receptor-γ, CAS No.1474110-21-8, Agonist of RAR-related orphan receptor-γ

CAS: 1474110-21-8 Cat. No.: G421720 Molecular Weight: 461.61

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

GSK-2981278;GSK 2981278;ROR gama modulator 1 | 1474110-21-8 | s6610 | BS-15442 | N-(4-ethylphenyl)-3-(hydroxymethyl)-N-isobutyl-4-((tetrahydro-2H-pyran-4-yl)methoxy)benzenesulfonamide | UNII-L49V5G013I | HY-19770 | ZIC11021 | N-(4-ethylphenyl)-3-(hydroxym

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

GSK2981278 GSK2981278 is a highly potent and selective inverse agonist for RORγ .

Targets

RORγ

In vitro

GSK2981278 has no significant effect on RORα-dependent activation. GSK2981278 significantly inhibits production of the Th17 signature (IL-17A, IL-17F, IL-22 and IL-23) in multiple in vitro and human tissue-based assays.

In vivo

GSK2981278 attenuates inflammation in a mouse model of psoriasis. Topical treatment with GSK2981278 will significantly limit Th17-type cytokine expression and should therefore lead to improved clinical outcomes for patients.

Specifications

Synonyms

GSK-2981278;GSK 2981278;ROR gama modulator 1 | 1474110-21-8 | s6610 | BS-15442 | N-(4-ethylphenyl)-3-(hydroxymethyl)-N-isobutyl-4-((tetrahydro-2H-pyran-4-yl)methoxy)benzenesulfonamide | UNII-L49V5G013I | HY-19770 | ZIC11021 | N-(4-ethylphenyl)-3-(hydroxym

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

GSK2981278 is a highly potent and selective inverse agonist for RORγ.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of RAR-related orphan receptor-γ

Product Properties

• ALogP: 4.456
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 10

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)N(CC(C)C)S(=O)(=O)C2=CC(=C(C=C2)OCC3CCOCC3)CO
• IUPAC Name: N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
• InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CCC1=CC=C(C=C1)N(CC(C)C)S(=O)(=O)C2=CC(=C(C=C2)OCC3CCOCC3)CO
• Molecular Weight: 461.61
• Reaxy-Rn: 24106754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24106754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzyl alcohols Alkyl aryl ethers Oxanes Organosulfonamides Aminosulfonyl compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Aromatic alcohols Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Phenoxy compound - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Oxane - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Alcohol - Organic oxide - Primary alcohol - Organic oxygen compound - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (4 Activities)

Discover Target: RORC

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U2OS (164939 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK-293T (167025 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 92
• DMSO(mM) Max Solubility: 199.302441454908
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 461.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 461.224 Da
• Monoisotopic Mass: 461.224 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1