ML 145

Alias: ML145; ML-145; ML 145

Cat No.:V33730 Purity: ≥98%

COA Product Data Instructions for use SDS

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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Top Publications Citing lnvivochem Products

Nature 2021, 597(7874):119-125.

Cell 2020,183:1202-1218.e25.

Science Adv 2022: 8, eabm9427.

Nature 597, 119–125 (2021)

Cell Stem Cell 2020,26(6):845-861.e12.

Science Trans Med 2023,15(701):eadd7872.

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Science Trans Med 2023, 15: eadd7872.

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Immunity 2023,56(3):620-634.e11.

J Am Chem Soc 2022,144:21831-21836.

Cell 2020,183:1202-1218.e25.

Science Adv 2022:8,eabm9427.

Nature 2021,597(7874):119-125.

Cell 2020,183:1202-1218.e25.

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Product Description
Bioactivity & Protocols
Physicochemical Properties
Solubility Data
Calculators
Biological Data

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	482.097
Elemental Analysis	C, 59.74; H, 4.60; N, 5.81; O, 16.58; S, 13.29
CAS #	1164500-72-4
PubChem CID	2286812
Appearance	Yellow to brown solid powder
Density	1.5±0.1 g/cm3
Index of Refraction	1.719
LogP	4.38
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	33
Complexity	835
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C(/C=C(/C=C2\SC(=S)N(CCCC(NC3=CC=C(C(=O)O)C(O)=C3)=O)C\2=O)\C)C=C1
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.)

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.

Calculator

Mass

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Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

Calculate the Mass of a compound required to prepare a solution of known volume and concentration
Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume

See Example

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?

Enter 350.26 in the Molecular Weight (MW) box
Enter 10 in the Concentration box and choose the correct unit (mM)
Enter 5 in the Volume box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

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Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

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:

Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
Enter 25 into the Concentration (End) box and select the correct unit (mM)
Enter 25 into the Volume (End) box and choose the correct unit (mL)
Click the “Calculate” button
The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box

Molecular formula

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Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4 c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:

To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.

Definitions of molecular mass, molecular weight, molar mass and molar weight:

Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.

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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
Click the “Calculate” button
The answer appears in the Volume (to add to vial) box

In vivo Formulation Calculator (Clear solution)

Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)

Dosage mg/kg

Average weight of animals g

Dosing volume per animal μL

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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.)

% DMSO

% Tween 80

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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.

Note： (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.