S18-000003 - Moligand™,≥98% , CAS No.2068119-11-7

CAS: 2068119-11-7 Cat. No.: S648830 Molecular Weight: 518.55 PubChem CID: 137796283
AVAILABLE TO ORDER
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. ≥98%
Synonyms
N-(2,4-Difluorophenyl)-2-(4-(2-(4-(ethylsulfonyl)phenyl)acetamido)-2-fluorophenyl)-2-methylpropanamide
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
1mg
S648830-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$49.90
5mg
S648830-5mg
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$119.90
25mg
S648830-25mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$335.90
100mg
S648830-100mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$661.90
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Why this grade

Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

In Vitro
S18-000003 inhibits human and mouse RORγt-dependent transactivation, with IC 50 s of 0.029 and 0.34 μM respectively in cell-based GAL4 promoter reporter assays. S18-000003 (0.003-0.3 μM; 7 d) dose-dependently inhibits Th17 cell differentiation from human naive CD4 + T cells, with an IC 50 of 0.024 μM. S18-000003 (0.1-3 μM; 4 d) inhibits the differentiation of mouse Th17 cells from splenic naive CD4 + T cells, with an IC 50 of 0.20 μM. S18-000003 (0.03-1 μM; 3 d) reduces the IL-17 production in human PBMCs in a dose-dependent manner, and does not inhibit either the production of other cytokines (IL-2, IL-4, IL-10 and IFN-g) or cell proliferation. S18-000003 (0.1-3 μM; 3 d) reduces IL-17 and IL-22 production in PBMCs from psoriatic mice in a dose-dependent manner. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
S18-000003 (30-100 mg/kg; p.o.) inhibits IL-17 production in the skin of IL-23-treated mice in a dose-dependent manner . S18-000003 (0.1-8%; 100mL; topically administration once daily for 14 days) ameliorates psoriasis-like lesions in TPA-induced K14.Stat3C transgenic mice, and has little impact on the thymus. S18-000003 (0.5 mg/kg; i.v.) exhibits the half-life (3.2 h), AUC (1930 ng•h/mL), CL tot (4.33 mL/min/kg) and Vd ss in rats . S18-000003 (1 mg/kg; p.o.) exhibits the oral bioavailability (54.5%), C max (185 ng/mL), AUC (2110 ng•h/mL) and T max (4 h) in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:RORγt <30 nM (IC 50 )

Specifications

Synonyms
N-(2, 4-Difluorophenyl)-2-(4-(2-(4-(ethylsulfonyl)phenyl)acetamido)-2-fluorophenyl)-2-methylpropanamide
Specifications & Purity
Moligand™, ≥98%
Biochemical and Physiological Mechanisms
S18-000003 is a potent, selective inhibitor of retinoic acid receptor-related orphan receptor-gamma-t (RORγt) , with an IC 50 of <30 nM towards human RORγt in competitive binding assays.
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Purity
≥98%
Names and Identifiers
Canonical SmilesCCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)C(C)(C)C(=O)NC3=C(C=C(C=C3)F)F)F
IUPAC NameN-(2,4-difluorophenyl)-2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-2-fluorophenyl]-2-methylpropanamide
InChIKeyDZUAIKQCQQBQJM-UHFFFAOYSA-N
INCHI1S/C26H25F3N2O4S/c1-4-36(34,35)19-9-5-16(6-10-19)13-24(32)30-18-8-11-20(21(28)15-18)26(2,3)25(33)31-23-12-7-17(27)14-22(23)29/h5-12,14-15H,4,13H2,1-3H3,(H,30,32)(H,31,33)
Isomeric SMILES CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C=C2)C(C)(C)C(=O)NC3=C(C=C(C=C3)F)F)F
PubChem CID 137796283
MeSH Entry Terms N-(2,4-difluorophenyl)-2-(4-((2-(4-ethylsulfonylphenyl)acetyl)amino)-2-fluorophenyl)-2-methylpropanamide;S18-000003
Molecular Weight 518.55

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylacetamides
Intermediate Tree Nodes Not available
Direct ParentPhenylacetamides
Alternative Parents Phenylpropanes  Benzenesulfonyl compounds  Anilides  N-arylamides  Fluorobenzenes  Aryl fluorides  Sulfones  Secondary carboxylic acid amides  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Phenylacetamide - Benzenesulfonyl group - Anilide - Phenylpropane - N-arylamide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Sulfonyl - Sulfone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
RORC Tchem Nuclear receptor ROR-gamma (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
NR1H3 Tchem LXR-alpha (2891 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1H2 Tchem LXR-beta (3841 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RORA Tchem Nuclear receptor ROR-alpha (562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 100 mg/mL (192.85 mM; Need ultrasonic)
SensitivityMoisture sensitive
Molecular Weight518.500 g/mol
XLogP34.300
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass518.149 Da
Monoisotopic Mass518.149 Da
Topological Polar Surface Area101.000 Ų
Heavy Atom Count36
Formal Charge0
Complexity871.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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