Physicochemical Properties
| Molecular Formula | C28H43N9O7 |
| Molecular Weight | 617.697125673294 |
| Exact Mass | 617.329 |
| CAS # | 756500-23-9 |
| PubChem CID | 45107783 |
| Appearance | White to off-white solid powder |
| Density | 1.5±0.1 g/cm3 |
| Index of Refraction | 1.659 |
| LogP | -2.75 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 44 |
| Complexity | 1040 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=CC=C2)CC(=O)O |
| InChi Key | SMFHXHGBDFBWOX-BWUHRYBWSA-N |
| InChi Code | InChI=1S/C28H43N9O7/c1-16-23(40)36-21(15-22(38)39)27(44)37-20(14-17-8-3-2-4-9-17)26(43)35-18(10-5-6-12-29)25(42)34-19(24(41)33-16)11-7-13-32-28(30)31/h2-4,8-9,16,18-21H,5-7,10-15,29H2,1H3,(H,33,41)(H,34,42)(H,35,43)(H,36,40)(H,37,44)(H,38,39)(H4,30,31,32)/t16-,18-,19-,20+,21-/m0/s1 |
| Chemical Name | 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic 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 Note: Please store this product in a sealed and protected environment, 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
| ln Vitro | Cyclo(RADfK) is a negative control for cyclo(-RGDfK-) (RGD peptide). RGD peptides are modulators of cell adhesion and are recognized by various members of the integrin family [1]. |
| References |
[1]. Conjugation of cRGD peptide to chlorophyll a based photosensitizer (HPPH) alters its pharmacokinetics withenhanced tumor-imaging and photosensitizing (PDT) efficacy. Mol Pharm. 2011 Aug 1;8(4):1186-1197. |
Solubility Data
| Solubility (In Vitro) | H2O : ~100 mg/mL (~161.89 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 100 mg/mL (161.89 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6189 mL | 8.0945 mL | 16.1891 mL | |
| 5 mM | 0.3238 mL | 1.6189 mL | 3.2378 mL | |
| 10 mM | 0.1619 mL | 0.8095 mL | 1.6189 mL |