ML 145

Alias: ML145; ML-145; ML 145
Cat No.:V33730 Purity: ≥98%
ML 145 is a selective, competitive human GPR35/CXCR8 antagonist (inhibitor) with IC50/EC50 of 20.1 nM.
ML 145 Chemical Structure CAS No.: 1164500-72-4
Product category: GPR
This product is for research use only, not for human use. We do not sell to patients.
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Product Description
ML 145 is a selective, competitive human GPR35/CXCR8 antagonist (inhibitor) with IC50/EC50 of 20.1 nM. ML 145 is 1000 times more selective for GPR35 than GPR55 (IC50/EC50=21.7 μM). ML 145 has no significant activity against any of the rodent orthologues of GPR35.
Biological Activity I Assay Protocols (From Reference)
Targets
GPR35 ( IC50 = 20.1 nM ); GPR55 ( EC50 = 21.7 μM )
ln Vitro
ML 145 (10 μM) completely prevents human FLAG-GPR35-eYFP from internalizing in response to different dosages of zaprinast, cromolyn disodium, and pomoate in addition[2].
ML 145 either has no effect (mouse) or exhibits a negligible, seemingly noncompetitive inhibitory effect (rat) at the rodent orthologs[2].
ML 145 functions as a competitive antagonist for several agonists at human GPR35 and has an IC50 value of about 20 nM against the EC80 concentrations of different GPR35 agonists[1].
References

[1]. Selective GPR35 Antagonists - Probes 1 & 2. National Center for Biotechnology Information (US); 2010-2010 Feb 28.

[2]. Antagonists of GPR35 display high species ortholog selectivity and varying modes of action. J Pharmacol Exp Ther. 2012 Dec;343(3):683-95.

These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C24H22N2O5S2
Molecular Weight
482.571883678436
Exact Mass
482.1
Elemental Analysis
C, 59.74; H, 4.60; N, 5.81; O, 16.58; S, 13.29
CAS #
1164500-72-4
Appearance
Solid powder
SMILES
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
InChi Key
COFMYJWNXSFLKQ-QIROLCGISA-N
InChi Code
InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)/b15-12+,20-13-
Chemical Name
2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
Synonyms
ML145; ML-145; ML 145
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
DMSO: ~50 mg/mL (~103.6 mM)
Solubility (In Vivo)
Solubility in Formulation 1: 5 mg/mL (10.36 mM) in 10% DMSO + 40% PEG300 +5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 50.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 + to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL.
Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 2.0722 mL 10.3612 mL 20.7224 mL
5 mM 0.4144 mL 2.0722 mL 4.1445 mL
10 mM 0.2072 mL 1.0361 mL 2.0722 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

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An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
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What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
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Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
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In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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Calculation results

Working concentration mg/mL;

Method for preparing DMSO stock solution mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.

(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
             (2) Be sure to add the solvent(s) in order.

Biological Data
  • ML-145 is also a highly selective human GPR35 antagonist in β-arrestin-2 interaction assays. J Pharmacol Exp Ther . 2012 Dec;343(3):683-95.
  • CID-2745687 and ML-145 both block agonist-mediated internalization of human but not rodent forms of GPR35. J Pharmacol Exp Ther . 2012 Dec;343(3):683-95.
  • CID-2745687 and ML-145 block agonist-mediated internalization of human GPR35 in a concentration-dependent fashion. J Pharmacol Exp Ther . 2012 Dec;343(3):683-95.
  • CID-2745687 and ML-145 block both constitutive and agonist-mediated IP1 accumulation only at the human ortholog of GPR35. J Pharmacol Exp Ther . 2012 Dec;343(3):683-95.
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