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MedKoo Cat#: 555361 | Name: S18-000003
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

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

S18-000003
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: 518.55

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 200.00 Ready to ship
25mg USD 350.00 Ready to ship
50mg USD 550.00 Ready to ship
100mg USD 950.00 Ready to ship
200mg USD 1,650.00 Ready to ship
500mg USD 2,650.00 Ready to ship
1g USD 3,650.00 2 Weeks
2g USD 5,450.00 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/
Solvent mg/mL mM
Solubility
DMSO 100.0 192.85
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

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.
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.