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

Theoretical Analysis

MedKoo Cat#: 555361
Name: S18-000003
CAS#: 2068119-11-7
Chemical Formula: C26H25F3N2O4S
Exact Mass: 518.1487
Molecular Weight: 518.5512
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
25.0mg USD 350.0 Ready to ship
50.0mg USD 550.0 Ready to ship
100.0mg USD 950.0 Ready to ship
200.0mg USD 1650.0 Ready to ship
500.0mg USD 2650.0 Ready to ship
1.0g USD 3650.0 2 Weeks
2.0g USD 5450.0 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

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: S18-000003 suppressed all subsets of IL-17-producing cells that we previously identified in this psoriasis model: Th17 cells, Tc17 cells, dermal γδ T cells, TCR- cells that probably included innate lymphoid cells, and CD4-CD8- double-negative αβ T cells. Reference: J Dermatol Sci. 2019 Mar;93(3):176-185. https://linkinghub.elsevier.com/retrieve/pii/S0923-1811(19)30067-2
In vivo activity: The effect of these compounds on IL-17 production in the skin of mice injected with IL-23 is shown in Fig. 5. Oral administration of both compounds inhibited IL-17 production in the skin in a dose-dependent manner. S18-000003 (compound 25) showed significant inhibition at a dose of >30 mg/kg, and administration at a dose of 100 mg/kg resulted in 63% inhibition relative to vehicle controls. Reference: Bioorg Med Chem Lett. 2018 Dec 1;28(22):3549-3553. https://linkinghub.elsevier.com/retrieve/pii/S0960-894X(18)30774-1

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 518.5512 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
In vitro 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 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.