MedKoo Cat#: 125289 | Name: Vimirogant 2HBr

Description:

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

Vimirogant, also known as AGN-242428 and VTP-43742, is a potent, selective and orally active RORγt inhibitor for the treatment of autoimmune disorders, including multiple sclerosis and psoriasis.

Chemical Structure

Vimirogant 2HBr
Vimirogant 2HBr
CAS#2115761-82-3 (2HBr)

Theoretical Analysis

MedKoo Cat#: 125289

Name: Vimirogant 2HBr

CAS#: 2115761-82-3 (2HBr)

Chemical Formula: C27H37Br2F3N4O3S

Exact Mass: 712.0900

Molecular Weight: 714.48

Elemental Analysis: C, 45.39; H, 5.22; Br, 22.37; F, 7.98; N, 7.84; O, 6.72; S, 4.49

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Synonym
Vimirogant dihydrobromide; QUU102ZI20; UNII-QUU102ZI20; 2115761-82-3
IUPAC/Chemical Name
(S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide dihydrobromide
InChi Key
JLYWPWGQFDWIFY-ZCLOLVOBSA-N
InChi Code
InChI=1S/C27H35F3N4O3S.2BrH/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;;/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);2*1H/t18-,21-,25-;;/m0../s1
SMILES Code
Br.Br.CCS(=O)(=O)C1=CC=C(CNC(=O)C2=CN=C3[C@H](C(C)C)N(C[C@H]4CC[C@@H](CC4)C(F)(F)F)CC3=C2)N=C1
Appearance
To be determined
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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

Preparing Stock Solutions

The following data is based on the product molecular weight 714.48 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
1: Pandya VB, Kumar S, Sachchidanand S, Sharma R, Desai RC. Combating Autoimmune Diseases With Retinoic Acid Receptor-Related Orphan Receptor-γ (RORγ or RORc) Inhibitors: Hits and Misses. J Med Chem. 2018 Jul 16. doi: 10.1021/acs.jmedchem.8b00588. [Epub ahead of print] PubMed PMID: 30010338. 2: Gege C. RORγt inhibitors as potential back-ups for the phase II candidate VTP-43742 from Vitae Pharmaceuticals: patent evaluation of WO2016061160 and US20160122345. Expert Opin Ther Pat. 2017 Jan;27(1):1-8. Epub 2016 Nov 25. PubMed PMID: 27852111. 3: Gege C. Retinoid-related orphan receptor gamma t (RORγt) inhibitors from Vitae Pharmaceuticals (WO2015116904) and structure proposal for their Phase I candidate VTP-43742. Expert Opin Ther Pat. 2016 Jun;26(6):737-44. doi: 10.1517/13543776.2016.1153066. Epub 2016 Mar 4. PubMed PMID: 26895086.