SR1001 - Moligand™, 10mM in DMSO , Agonist of RAR-related orphan receptor-α;Agonist of RAR-related orphan receptor-γ, CAS No.1335106-03-0, Agonist of RAR-related orphan receptor-α;Agonist of RAR-related orphan receptor-γ

CAS: 1335106-03-0 Cat. No.: S421269 Molecular Weight: 477.39 EC Number: 802-874-6 PubChem CID: 44241473

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

A13193 | BS-14916 | HY-13421 | BDBM50444338 | SR-03000001001-1 | SR1001 | SR-1001 | DTXSID801348120 | N-(5-(N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)sulfamoyl)-4-methylthiazol-2-yl)acetamide | SCHEMBL2489597 | N-[5-[[4-(1,1,1,3,3,3-hexaflu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

SR1001 has been used for inhibiting retinoid-related orphan receptor-γ t (RORγT) activation in Itch−/− mice.

SR1001 has been used as retinoic-acid receptor (RAR)-related orphan nuclear receptor gamma (RORγt) inhibitor to study its effects on interleukin 17 (IL-17) expression in itch cells , as a RAR-related orphan receptor alpha (RORα)- inhibitor to study its effects on RORα-dependent transcription of glucose-6-phosphatase (G6Pase) .

Specifications

Synonyms

A13193 | BS-14916 | HY-13421 | BDBM50444338 | SR-03000001001-1 | SR1001 | SR-1001 | DTXSID801348120 | N-(5-(N-(4-(1, 1, 1, 3, 3, 3-hexafluoro-2-hydroxypropan-2-yl)phenyl)sulfamoyl)-4-methylthiazol-2-yl)acetamide | SCHEMBL2489597 | N-[5-[[4-(1, 1, 1, 3, 3, 3-hexaflu

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

Potent, selective RORα and RORγt inverse agonist (K i values are 172 and 111 nM for RORα and RORγ respectively). Suppresses IL-17 promoter driven transcriptional activity. Inhibits TRAP220 nuclear receptor box 2 peptide interaction (IC 50 = 117 nM).

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-α;Agonist of RAR-related orphan receptor-γ

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
• IUPAC Name: N-[5-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]-4-methyl-1,3-thiazol-2-yl]acetamide
• InChIKey: OZBSSKGBKHOLGA-UHFFFAOYSA-N
• INCHI: 1S/C15H13F6N3O4S2/c1-7-11(29-12(22-7)23-8(2)25)30(27,28)24-10-5-3-9(4-6-10)13(26,14(16,17)18)15(19,20)21/h3-6,24,26H,1-2H3,(H,22,23,25)
• Isomeric SMILES: CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O
• PubChem CID: 44241473
• Molecular Weight: 477.39

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: N-acetylarylamines 2,4,5-trisubstituted thiazoles Organosulfonamides Tertiary alcohols Acetamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Fluorohydrins Azacyclic compounds Carbonyl compounds Aromatic alcohols Hydrocarbon derivatives Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - N-acetylarylamine - 2,4,5-trisubstituted 1,3-thiazole - N-arylamide - Organosulfonic acid amide - Azole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Acetamide - Aminosulfonyl compound - Sulfonyl - Thiazole - Tertiary alcohol - Carboxamide group - Fluorohydrin - Halohydrin - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Alcohol - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organic oxide - 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 (1 Activities)

Discover Target: RORC

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

RORA Tchem Nuclear receptor ROR-alpha (1 Activities)

Discover Target: RORA

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

Discover Target: RORA

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

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

• Molecular Weight: 477.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 5
• Exact Mass: 477.025 Da
• Monoisotopic Mass: 477.025 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 718.000
• 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