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MedKoo Cat#: 112079 | Name: SPA70
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Description:

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

SPA70 is a pregnane X receptor (PXR) antagonist that inhibits PXR activation, rifampicin-induced activity, and PXR agonist-induced CYP3A4-mediated metabolism of midazolam.

Chemical Structure

SPA70
SPA70
CAS#931314-31-7

Theoretical Analysis

MedKoo Cat#: 112079

Name: SPA70

CAS#: 931314-31-7

Chemical Formula: C21H25N3O4S

Exact Mass: 415.1566

Molecular Weight: 415.51

Elemental Analysis: C, 60.70; H, 6.06; N, 10.11; O, 15.40; S, 7.72

Price and Availability

Size Price Availability Quantity
1mg USD 250.00 2 Weeks
5mg USD 600.00 2 Weeks
10mg USD 900.00 2 Weeks
25mg USD 1,350.00 2 Weeks
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Related CAS #
No Data
Synonym
SPA70; SPA 70; SPA-70; Specific PXR Antagonist 70
IUPAC/Chemical Name
4-((4-(tert-butyl)phenyl)sulfonyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole
InChi Key
OIOPHIFJQXHPAF-UHFFFAOYSA-N
InChi Code
InChI=1S/C21H25N3O4S/c1-14-20(29(25,26)17-10-7-15(8-11-17)21(2,3)4)22-23-24(14)18-13-16(27-5)9-12-19(18)28-6/h7-13H,1-6H3
SMILES Code
COC1=CC(N2N=NC(S(C3=CC=C(C=C3)C(C)(C)C)(=O)=O)=C2C)=C(C=C1)OC
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
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
Solvent mg/mL mM comments
Solubility
Chloroform 10.0 24.07
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 415.51 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: Lin W, Wang YM, Chai SC, Lv L, Zheng J, Wu J, Zhang Q, Wang YD, Griffin PR, Chen T. SPA70 is a potent antagonist of human pregnane X receptor. Nat Commun. 2017 Sep 29;8(1):741. doi: 10.1038/s41467-017-00780-5. PMID: 28963450; PMCID: PMC5622171. 2: Lin W, Bwayi M, Wu J, Li Y, Chai SC, Huber AD, Chen T. CITCO Directly Binds to and Activates Human Pregnane X Receptor. Mol Pharmacol. 2020 Mar;97(3):180-190. doi: 10.1124/mol.119.118513. Epub 2019 Dec 27. PMID: 31882411; PMCID: PMC6978709. 3: Huber AD, Wright WC, Lin W, Majumder K, Low JA, Wu J, Buchman CD, Pintel DJ, Chen T. Mutation of a single amino acid of pregnane X receptor switches an antagonist to agonist by altering AF-2 helix positioning. Cell Mol Life Sci. 2021 Jan;78(1):317-335. doi: 10.1007/s00018-020-03505-y. Epub 2020 Mar 30. PMID: 32232515; PMCID: PMC7529690. 4: Toporova L, Grimaldi M, Boulahtouf A, Balaguer P. Assessing the Selectivity of FXR, LXRs, CAR, and RORγ Pharmaceutical Ligands With Reporter Cell Lines. Front Pharmacol. 2020 Jul 24;11:1122. doi: 10.3389/fphar.2020.01122. PMID: 32792956; PMCID: PMC7394005. 5: Li Y, Lin W, Wright WC, Chai SC, Wu J, Chen T. Building a Chemical Toolbox for Human Pregnane X Receptor Research: Discovery of Agonists, Inverse Agonists, and Antagonists Among Analogs Based on the Unique Chemical Scaffold of SPA70. J Med Chem. 2021 Feb 11;64(3):1733-1761. doi: 10.1021/acs.jmedchem.0c02201. Epub 2021 Jan 26. PMID: 33497575; PMCID: PMC7880548. 6: Huber AD, Li Y, Lin W, Galbraith AN, Mishra A, Porter SN, Wu J, Florke Gee RR, Zhuang W, Pruett-Miller SM, Peng J, Chen T. SJPYT-195: A Designed Nuclear Receptor Degrader That Functions as a Molecular Glue Degrader of GSPT1. ACS Med Chem Lett. 2022 Jul 15;13(8):1311-1320. doi: 10.1021/acsmedchemlett.2c00223. PMID: 35978691; PMCID: PMC9377019. 7: Niu X, Wu T, Yin Q, Gu X, Li G, Zhou C, Ma M, Su L, Tang S, Tian Y, Yang M, Cui H. Combination of Paclitaxel and PXR Antagonist SPA70 Reverses Paclitaxel- Resistant Non-Small Cell Lung Cancer. Cells. 2022 Oct 1;11(19):3094. doi: 10.3390/cells11193094. PMID: 36231056; PMCID: PMC9563422. 8: Kerhoas M, Carteret J, Huchet L, Jouan E, Huc L, Vée ML, Fardel O. Induction of human hepatic cytochrome P-450 3A4 expression by antifungal succinate dehydrogenase inhibitors. Ecotoxicol Environ Saf. 2024 May;276:116261. doi: 10.1016/j.ecoenv.2024.116261. Epub 2024 Apr 3. PMID: 38574644.