Ac-CoA Synthase Inhibitor1, also known as ACSS2 Inhibitor or Ac-CoA Synthase Inhibitor I, is a Ac-CoA Synthase Inhibitor with antiviral effects.

Physicochemical Properties

Molecular Formula	C20H18N4O2S2
Molecular Weight	410.51
Exact Mass	410.087
Elemental Analysis	C, 58.52; H, 4.42; N, 13.65; O, 7.79; S, 15.62
CAS #	508186-14-9
Related CAS #	508186-14-9
PubChem CID	2300455
Appearance	Light yellow to yellow solid powder
Density	1.4±0.1 g/cm3
Boiling Point	539.3±50.0 °C at 760 mmHg
Flash Point	280.0±30.1 °C
Vapour Pressure	0.0±1.4 mmHg at 25°C
Index of Refraction	1.691
LogP	3.71
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	28
Complexity	526
Defined Atom Stereocenter Count	0
SMILES	S1C([H])=C([H])C([H])=C1C1C(C2=C([H])C([H])=C([H])S2)=NC2C([H])=C([H])C(=C([H])C=2N=1)N([H])C(N([H])C([H])([H])C([H])([H])OC([H])([H])[H])=O
InChi Key	CTPVNWVUAGMHEJ-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H18N4O2S2/c1-26-9-8-21-20(25)22-13-6-7-14-15(12-13)24-19(17-5-3-11-28-17)18(23-14)16-4-2-10-27-16/h2-7,10-12H,8-9H2,1H3,(H2,21,22,25)
Chemical Name	1-(2,3-di(Thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea
Synonyms	ACSS-1; Ac-CoA Synthase Inhibitor I; MDK-6149; MDK 6149; MDK6149; ACSS2 Inhibitor
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)

Biological Activity

ln Vitro	Ac-CoA Synthase Inhibitor1 has an IC50 of 5 μM and prevents lipid and histone absorption of [14C]acetate in cells. HepG2 cells' capacity to incorporate [14C]acetate into lipids is inhibited by Ac-CoA Synthase Inhibitor1, with an IC50 of 6.8 μM. Ac-CoA Synthase Inhibitor1 has an IC50 of 5.5 μM and inhibits HepG2's histone acetylation when it uses [14C]acetate[1].
References	[1]. Acetate dependence of tumors. Cell. 2014 Dec 18;159(7):1591-602. [2]. Anti-viral treatment and assay to screen for anti-viral agent. WO 2011097607 A1.

Solubility Data

Solubility (In Vitro)

DMSO : 15~31.25 mg/mL ( 36.53~76.12 mM) Ethanol : ~2 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.09 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: ≥ 2.08 mg/mL (5.07 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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. Solubility in Formulation 3: ≥ 2.08 mg/mL (5.07 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 4: 10% DMSO+90% Corn Oil: ≥ 2.5 mg/mL (6.09 mM)  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.4360 mL	12.1800 mL	24.3599 mL
	5 mM	0.4872 mL	2.4360 mL	4.8720 mL
	10 mM	0.2436 mL	1.2180 mL	2.4360 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.