Physicochemical Properties
| Molecular Formula | C20H13NO3 |
| Molecular Weight | 315.32 |
| Exact Mass | 315.089 |
| CAS # | 2922283-43-8 |
| PubChem CID | 164887496 |
| Appearance | Light yellow to yellow solid powder |
| Density | 1.299±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted) |
| Boiling Point | 599.2±35.0 °C(Predicted) |
| LogP | 4.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 24 |
| Complexity | 440 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O1C(C2C=CC(C3C=CC=CC=3)=CC=2)=C2C=C(C(=O)O)C=CC2=N1 |
| InChi Key | FGCSKRKOSIKUGT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H13NO3/c22-20(23)16-10-11-18-17(12-16)19(24-21-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,22,23) |
| Chemical Name | 3-(4-phenylphenyl)-2,1-benzoxazole-5-carboxylic acid |
| 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
| Targets | IC50: 4.9 nM (IP6K2), 8.9 nM (IP6K1), 1320 nM (IP6K3)[1]. |
| ln Vitro | UNC7467 lowers inositol pyrophosphate levels in HCT116 cells at 2.5 μM for three hours. 5-InsP7 levels are lowered by 81% and 5-InsP8 levels by 63% after using UNC7467[1]. |
| ln Vivo | Diet-induced obesity, insulin resistance, and hepatic steatosis were all lessened in diet-induced obese mice treated with UNC7467 (5 mg/kg; ip; daily, for 4 weeks)[1]. At a dose of 5 mg/kg, UNC7467 (1–5 mg/kg; iv and ip; diet-induced obesity mice) shows a significant AUClast (6054 h·ng/mL for intravenous (iv) and 2527 h·ng/mL for intraperitoneal (ip)) and poor clearance (13.7 (mL/min)/kg)[1]. |
| Animal Protocol |
Animal/Disease Models: Diet-induced obesity (DIO) mice[1] Doses: 5 mg/kg Route of Administration: intraperitoneal (ip) injection; daily, for 4 weeks Experimental Results: Improved glycemic profiles, ameliorated hepatic steatosis, and decreased weight gain without altering food intake. Animal/Disease Models: Diet-induced obesity (DIO) mice[1] Doses: 5 mg/kg (pharmacokinetic/PK Analysis) Route of Administration: intravenous (iv) injection and intraperitoneal (ip) injection Experimental Results: 1.19 route iv ip Dose (mg/kg ) 5 5 AUClast (h*ng/mL) 6054 2527 CL (mL/min/kg) 13.7 |
| References |
[1]. Development of Novel IP6K Inhibitors for the Treatment of Obesity and Obesity-Induced Metabolic Dysfunctions. J Med Chem. 2022 May 12;65(9):6869-6887. |
Solubility Data
| Solubility (In Vitro) | DMSO: 14.29 mg/mL (45.32 mM) |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1714 mL | 15.8569 mL | 31.7138 mL | |
| 5 mM | 0.6343 mL | 3.1714 mL | 6.3428 mL | |
| 10 mM | 0.3171 mL | 1.5857 mL | 3.1714 mL |