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 Same day
50.0mg USD 550.0 Same day
100.0mg USD 950.0 Same day
200.0mg USD 1650.0 Same day
500.0mg USD 2650.0 Same day
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

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

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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.