IUPAC/Chemical Name
4,4,4-Trifluoro-1-(3-phenyl-1-oxa-2,8-diaza-spiro[4.5]dec-2-en-8-yl)-butan-1-one
InChi Key
IBVDSAFESRHIBV-UHFFFAOYSA-N
InChi Code
InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
SMILES Code
O=C(N(CC1)CCC21CC(C3=CC=CC=C3)=NO2)CCC(F)(F)F
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
>2 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
340.35
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: Wohlkönig A, Remaut H, Moune M, Tanina A, Meyer F, Desroses M, Steyaert J, Willand N, Baulard AR, Wintjens R. Structural analysis of the interaction between spiroisoxazoline SMARt-420 and the Mycobacterium tuberculosis repressor EthR2. Biochem Biophys Res Commun. 2017 May 27;487(2):403-408. doi: 10.1016/j.bbrc.2017.04.074. Epub 2017 Apr 14. PubMed PMID: 28416386.
2: Blondiaux N, Moune M, Desroses M, Frita R, Flipo M, Mathys V, Soetaert K, Kiass M, Delorme V, Djaout K, Trebosc V, Kemmer C, Wintjens R, Wohlkönig A, Antoine R, Huot L, Hot D, Coscolla M, Feldmann J, Gagneux S, Locht C, Brodin P, Gitzinger M, Déprez B, Willand N, Baulard AR. Reversion of antibiotic resistance in Mycobacterium tuberculosis by spiroisoxazoline SMARt-420. Science. 2017 Mar 17;355(6330):1206-1211. doi: 10.1126/science.aag1006. Epub 2017 Mar 16. PubMed PMID: 28302858.
