Synonym
ML318; ML 318; ML-318; CID-56604881
IUPAC/Chemical Name
(4-Fluoro-phenyl)-(6-trifluoromethyl-pyridin-2-yl)-acetonitrile
InChi Key
DXQNDKQUHKVTTC-UHFFFAOYSA-N
InChi Code
InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
SMILES Code
N#CC(C1=CC=C(F)C=C1)C2=NC(C(F)(F)F)=CC=C2
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
Biological target:
ML318 is a biaryl nitrile inhibitor of PvdQ acylase with an IC50 of 20 nM by binding in the acyl-binding site.
In vitro activity:
ML318 inhibits PvdQ in vitro (IC50 = 20 nM) by binding in the acyl-binding site, as confirmed by the X-ray crystal structure of PvdQ bound to ML318. Additionally, the PvdQ inhibitor is active in a whole cell assay, preventing pyoverdine production and limiting the growth of P. aeruginosa under iron-limiting conditions.
Reference: ACS Chem Biol. 2014 Jul 18;9(7):1536-44. https://pubmed.ncbi.nlm.nih.gov/24824984/
|
Solvent |
mg/mL |
mM |
comments |
| Solubility |
| DMSO |
100.0 |
356.86 |
|
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
280.23
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 |
Formulation protocol:
Wurst JM, Drake EJ, Theriault JR, Jewett IT, VerPlank L, Perez JR, Dandapani S, Palmer M, Moskowitz SM, Schreiber SL, Munoz B, Gulick AM. Identification of inhibitors of PvdQ, an enzyme involved in the synthesis of the siderophore pyoverdine. ACS Chem Biol. 2014 Jul 18;9(7):1536-44. doi: 10.1021/cb5001586. Epub 2014 May 21. PMID: 24824984; PMCID: PMC4215858.
In vitro protocol:
Wurst JM, Drake EJ, Theriault JR, Jewett IT, VerPlank L, Perez JR, Dandapani S, Palmer M, Moskowitz SM, Schreiber SL, Munoz B, Gulick AM. Identification of inhibitors of PvdQ, an enzyme involved in the synthesis of the siderophore pyoverdine. ACS Chem Biol. 2014 Jul 18;9(7):1536-44. doi: 10.1021/cb5001586. Epub 2014 May 21. PMID: 24824984; PMCID: PMC4215858.
1. Theriault JR, Wurst J, Jewett I, Verplank L, Perez JR, Gulick AM, Drake EJ, Palmer M, Moskowitz S, Dasgupta N, Brannon MK, Dandapani S, Munoz B, Schreiber S. Identification of a small molecule inhibitor of Pseudomonas aeruginosa PvdQ acylase, an enzyme involved in siderophore pyoverdine synthesis. 2012 Apr 16 [updated 2013 Feb 28]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010–. PMID: 23658940.
2. Wurst JM, Drake EJ, Theriault JR, Jewett IT, VerPlank L, Perez JR, Dandapani S, Palmer M, Moskowitz SM, Schreiber SL, Munoz B, Gulick AM. Identification of inhibitors of PvdQ, an enzyme involved in the synthesis of the siderophore pyoverdine. ACS Chem Biol. 2014 Jul 18;9(7):1536-44. doi: 10.1021/cb5001586. Epub 2014 May 21. PMID: 24824984; PMCID: PMC4215858.
