Physicochemical Properties
| Molecular Formula | C64H68FN5O12S |
| Exact Mass | 1149.46 |
| Elemental Analysis | C, 66.82; H, 5.96; F, 1.65; N, 6.09; O, 16.69; S, 2.79 |
| CAS # | 1440755-31-6 |
| Related CAS # | 1440755-31-6; |
| PubChem CID | 89970567 |
| Appearance | Light yellow to yellow solid |
| LogP | 7.8 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 27 |
| Heavy Atom Count | 83 |
| Complexity | 2000 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)NCCCOCCOCCOCCCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)O)O)C7=CC=C(C=C7)F)C8=CC=CC=C8)C(=O)NC9=CC=CC=C9 |
| InChi Key | WHWNHUTWCMCCLV-YYACYCFASA-N |
| InChi Code | InChI=1S/C64H68FN5O12S/c1-40(2)59-58(61(76)68-44-13-7-4-8-14-44)57(41-11-5-3-6-12-41)60(42-15-17-43(65)18-16-42)70(59)28-25-48(73)36-49(74)39-56(75)66-26-9-29-78-31-33-80-34-32-79-30-10-27-67-63(83)69-45-19-22-51-50(35-45)62(77)82-64(51)52-23-20-46(71)37-54(52)81-55-38-47(72)21-24-53(55)64/h3-8,11-24,35,37-38,40,48-49,71-74H,9-10,25-34,36,39H2,1-2H3,(H,66,75)(H,68,76)(H2,67,69,83)/t48-,49-/m1/s1 |
| Chemical Name | 1-[(3R,5R)-7-[3-[2-[2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]ethoxy]ethoxy]propylamino]-3,5-dihydroxy-7-oxoheptyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide |
| Synonyms | Atrovastatin-PEG3-FITC |
| 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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | KRAS-PDEδ |
| References |
[1]. Small molecule inhibition of the KRAS-PDEδ interaction impairs oncogenic KRAS signaling. Nature. 2013 May 30;497(7451):638-42. [2]. Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors. J Med Chem. 2017 Nov 22;60(22):9400-9406. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~100 mg/mL (~86.9 mM） |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (2.17 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 25.0 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.) |