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 |