Synonym
ML401; ML-401; ML 401;
IUPAC/Chemical Name
(E)-3-(4-Bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
InChi Key
NXTNVQJKGHAGAX-BJMVGYQFSA-N
InChi Code
InChI=1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+
SMILES Code
O=C(N1CCN(CC2=CC=C(Cl)C=C2)CC1)/C=C/C3=CC=C(Br)C=C3
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
Biological target:
ML401, a potent chemical probe, selectively antagonizes EBI2 (also known as GPR183) with an IC50 of 1.03 nM.
In vitro activity:
This probe report describes a potent functional antagonist of EBI-2, ML401 (CID 73169083, SID 173333998), which is potent (IC50 ∼ 1 nM), displays activity in a chemotaxis assay (IC50 ∼ 6 nM), and has a clean profile in a Eurofins/Ricerca panel as well as excellent rodent pharmacokinetics.
Reference: Probe Reports from the NIH Molecular Libraries Program [Internet]. 2014 Apr 15 [updated 2015 Jan 16]. https://pubmed.ncbi.nlm.nih.gov/25834900/
|
Solvent |
mg/mL |
mM |
comments |
| Solubility |
| DMSO |
10.4 |
24.82 |
|
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
419.75
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:
Ardecky R, Sergienko E, Zou J, Ganji S, Brown B, Sun Q, Ma CT, Hood B, Nguyen K, Vasile S, Suyama E, Mangravita-Novo A, Salaniwal S, Kung P, Smith LH, Chung TDY, Jackson MR, Pinkerton AB, Rickert R. Functional Antagonists of EBI-2. 2014 Apr 15 [updated 2015 Jan 16]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010–. PMID: 25834900.
In vitro protocol:
Ardecky R, Sergienko E, Zou J, Ganji S, Brown B, Sun Q, Ma CT, Hood B, Nguyen K, Vasile S, Suyama E, Mangravita-Novo A, Salaniwal S, Kung P, Smith LH, Chung TDY, Jackson MR, Pinkerton AB, Rickert R. Functional Antagonists of EBI-2. 2014 Apr 15 [updated 2015 Jan 16]. In: Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010–. PMID: 25834900.
1: Ardecky R, Sergienko E, Zou J, Ganji S, Brown B, Sun Q, Ma CT, Hood B, Nguyen K, Vasile S, Suyama E, Mangravita-Novo A, Salaniwal S, Kung P, Smith LH, Chung TDY, Jackson MR, Pinkerton AB, Rickert R. Functional Antagonists of EBI-2. 2014 Apr 15 [updated 2015 Jan 16]. Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-. Available from http://www.ncbi.nlm.nih.gov/books/NBK280046/ PubMed PMID: 25834900.
