WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 555361
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.
MedKoo Cat#: 555361
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
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
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.
|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|
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.