S18-000003
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MedKoo CAT#: 555361

CAS#: 2068119-11-7

Description: S18-000003 is a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor with IC50 = 30 nM. S18-000003 inhibited IL-17 production in the skin of IL-23-treated mice by oral administration.

Chemical Structure

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S18-000003
CAS# 2068119-11-7
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 555361
Name: S18-000003
CAS#: 2068119-11-7
Chemical Formula: C26H25F3N2O4S
Exact Mass: 518.15
Molecular Weight: 518.551
Elemental Analysis: C, 60.22; H, 4.86; F, 10.99; N, 5.40; O, 12.34; S, 6.18

Price and Availability

Size Price Availability Quantity
10mg USD 200 Ready to ship
25mg USD 350 Ready to ship
50mg USD 550 Ready to ship
100mg USD 950 Ready to ship
200mg USD 1650 Ready to ship
500mg USD 2650 Ready to ship
1g USD 3650 2 Weeks
2g USD 5450 2 Weeks
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Related CAS #: 2068119-11-7,  

Synonym: S18-000003; S 18-000003; S-18-000003; S18000003; S 18000003; S-18000003;

IUPAC/Chemical Name: N-(2,4-difluorophenyl)-2-(4-(2-(4-(ethylsulfonyl)phenyl)acetamido)-2-fluorophenyl)-2-methylpropanamide

InChi Key: DZUAIKQCQQBQJM-UHFFFAOYSA-N

InChi Code: InChI=1S/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)

SMILES Code: O=C(NC1=CC=C(F)C=C1F)C(C)(C)C2=CC=C(NC(CC3=CC=C(S(=O)(CC)=O)C=C3)=O)C=C2F

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Biological target: S18-000003 is a potent, selective and orally active inhibitor of retinoic acid receptor-related orphan receptor-gamma-t (RORγt), with an IC50 of <30 nM towards human RORγt in competitive binding assays.
In vitro activity: To be determined
In vivo activity: S18-000003, a potential psoriasis treatment with a low risk of thymic lymphoma, was tested topically in a mouse psoriasis model. It effectively reduced psoriatic skin inflammation by targeting the IL-17 pathway. The treatment inhibited various types of IL-17-producing cells in the skin without causing harm to thymocytes or cell cycle disruptions, even at high doses. Reference: J Dermatol Sci. 2019 Mar;93(3):176-185. https://pubmed.ncbi.nlm.nih.gov/30905492/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 100.0 192.85

Preparing Stock Solutions

The following data is based on the product molecular weight 518.55 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Imura C, Ueyama A, Sasaki Y, Shimizu M, Furue Y, Tai N, Tsujii K, Katayama K, Okuno T, Shichijo M, Yasui K, Yamamoto M. A novel RORγt inhibitor is a potential therapeutic agent for the topical treatment of psoriasis with low risk of thymic aberrations. J Dermatol Sci. 2019 Mar;93(3):176-185. doi: 10.1016/j.jdermsci.2019.03.002. Epub 2019 Mar 8. PMID: 30905492. 2. Sasaki Y, Odan M, Yamamoto S, Kida S, Ueyama A, Shimizu M, Haruna T, Watanabe A, Okuno T. Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003. Bioorg Med Chem Lett. 2018 Dec 1;28(22):3549-3553. doi: 10.1016/j.bmcl.2018.09.032. Epub 2018 Sep 27. PMID: 30301676.
In vitro protocol: To be determined
In vivo protocol: 1. Imura C, Ueyama A, Sasaki Y, Shimizu M, Furue Y, Tai N, Tsujii K, Katayama K, Okuno T, Shichijo M, Yasui K, Yamamoto M. A novel RORγt inhibitor is a potential therapeutic agent for the topical treatment of psoriasis with low risk of thymic aberrations. J Dermatol Sci. 2019 Mar;93(3):176-185. doi: 10.1016/j.jdermsci.2019.03.002. Epub 2019 Mar 8. PMID: 30905492. 2. Sasaki Y, Odan M, Yamamoto S, Kida S, Ueyama A, Shimizu M, Haruna T, Watanabe A, Okuno T. Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003. Bioorg Med Chem Lett. 2018 Dec 1;28(22):3549-3553. doi: 10.1016/j.bmcl.2018.09.032. Epub 2018 Sep 27. PMID: 30301676.

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1: Sasaki Y, Odan M, Yamamoto S, Kida S, Ueyama A, Shimizu M, Haruna T, Watanabe A, Okuno T. Discovery of a potent orally bioavailable retinoic acid receptor-related orphan receptor-gamma-t (RORγt) inhibitor, S18-000003. Bioorg Med Chem Lett. 2018 Dec 1;28(22):3549-3553. doi: 10.1016/j.bmcl.2018.09.032. Epub 2018 Sep 27. PubMed PMID: 30301676.