Physicochemical Properties
| Molecular Formula | C48H57F2N7O7S |
| Molecular Weight | 914.070697546005 |
| Exact Mass | 913.4 |
| CAS # | 2231812-31-8 |
| PubChem CID | 137650942 |
| Appearance | White to off-white solid powder |
| LogP | 6 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 14 |
| Heavy Atom Count | 65 |
| Complexity | 1610 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | S1C=NC(=C1)C[C@H]1C(N2CCC[C@@H]2C(N(CC(N[C@@H](COCC2C=CC=CC=2)C(N[C@H](CC2C=CC=CC=2)C(N[C@H](C(N1)=O)CC(C)(C)C)=O)=O)=O)CCCC1C=CC(=CC=1F)F)=O)=O |
| InChi Key | ONBLFYRZNQPUFU-UNWHFORBSA-N |
| InChi Code | InChI=1S/C48H57F2N7O7S/c1-48(2,3)25-39-44(60)54-38(24-35-29-65-30-51-35)46(62)57-21-11-17-41(57)47(63)56(20-10-16-33-18-19-34(49)23-36(33)50)26-42(58)52-40(28-64-27-32-14-8-5-9-15-32)45(61)53-37(43(59)55-39)22-31-12-6-4-7-13-31/h4-9,12-15,18-19,23,29-30,37-41H,10-11,16-17,20-22,24-28H2,1-3H3,(H,52,58)(H,53,61)(H,54,60)(H,55,59)/t37-,38+,39+,40+,41-/m1/s1 |
| Chemical Name | (3S,6S,9R,12S,18R)-9-benzyl-16-[3-(2,4-difluorophenyl)propyl]-6-(2,2-dimethylpropyl)-12-(phenylmethoxymethyl)-3-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| 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: 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
| References |
[1]. Discovery of Potent and Orally Bioavailable Macrocyclic Peptide-Peptoid Hybrid CXCR7 Modulators. J Med Chem. 2017 Dec 14;60(23):9653-9663. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~273.50 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (2.28 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 2: ≥ 2.08 mg/mL (2.28 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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.0940 mL | 5.4700 mL | 10.9401 mL | |
| 5 mM | 0.2188 mL | 1.0940 mL | 2.1880 mL | |
| 10 mM | 0.1094 mL | 0.5470 mL | 1.0940 mL |