Physicochemical Properties
| Molecular Formula | C72H104N20O16S |
| Molecular Weight | 1537.7856 |
| Exact Mass | 1536.77 |
| CAS # | 131334-43-5 |
| PubChem CID | 102601612 |
| Appearance | Typically exists as solid at room temperature |
| LogP | 3.976 |
| Hydrogen Bond Donor Count | 20 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 47 |
| Heavy Atom Count | 109 |
| Complexity | 3040 |
| Defined Atom Stereocenter Count | 11 |
| SMILES | S([H])C([H])([H])[C@@]([H])(C(N([H])[C@]([H])(C(N([H])C([H])([H])C(N([H])[C@]([H])(C(N([H])[C@@]([H])(C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(N([H])[C@]([H])(C(N([H])C([H])([H])C(N([H])[C@@]([H])(C([H])([H])C1=C([H])N=C([H])N1[H])C(N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(=O)O[H])C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)C([H])([H])C(=O)O[H])=O)=O)=O)=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=O)=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=O)N([H])C([C@]([H])(C([H])([H])C1=C([H])N=C([H])N1[H])N([H])[H])=O |
| InChi Key | VTBYVGRYDXYLHZ-UVIWMAFZSA-N |
| InChi Code | InChI=1S/C72H104N20O16S/c1-40(2)25-51(63(98)80-36-60(94)84-55(30-45-34-77-39-82-45)71(106)92-24-14-21-58(92)70(105)89-54(31-61(95)96)68(103)85-50(20-11-13-23-74)66(101)90-56(72(107)108)27-42-15-6-5-7-16-42)86-67(102)53(28-43-32-78-48-18-9-8-17-46(43)48)88-65(100)49(19-10-12-22-73)83-59(93)35-79-64(99)52(26-41(3)4)87-69(104)57(37-109)91-62(97)47(75)29-44-33-76-38-81-44/h5-9,15-18,32-34,38-41,47,49-58,78,109H,10-14,19-31,35-37,73-75H2,1-4H3,(H,76,81)(H,77,82)(H,79,99)(H,80,98)(H,83,93)(H,84,94)(H,85,103)(H,86,102)(H,87,104)(H,88,100)(H,89,105)(H,90,101)(H,91,97)(H,95,96)(H,107,108)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1 |
| Chemical Name | (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic 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 | Adoptive transfer of peptide-specific T cell lines and 3 of 4 T cell clones generated severe clinical and histological EAE. In in vitro proliferation experiments, T cell lines/clones responded strongly to PLP (139-151). The SPL line and its clones demonstrated a robust proliferative response to the whole PLP molecule and PLP (139-151) [1]. |
| ln Vivo | PLP (139–151) can be utilized to create autoimmune brain blockage models in animals. |
| References |
[1]. Kuchroo VK, et al. Induction of experimental allergic encephalomyelitis by myelin proteolipid-protein-specific T cell clones and synthetic peptides. Pathobiology. 1991;59(5):305-12. [2]. Sobel RA, et al. Acute experimental allergic encephalomyelitis in SJL/J mice induced by a synthetic peptide ofmyelin proteolipid protein. J Neuropathol Exp Neurol. 1990 Sep;49(5):468-79. [3]. Bebo BF Jr, et al. Male SJL mice do not relapse after induction of EAE with PLP 139-151. J Neurosci Res. 1996 Sep 15;45(6):680-9. |
Solubility Data
| Solubility (In Vitro) | H2O : ~100 mg/mL (~65.03 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 50 mg/mL (32.51 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 | 0.6503 mL | 3.2514 mL | 6.5028 mL | |
| 5 mM | 0.1301 mL | 0.6503 mL | 1.3006 mL | |
| 10 mM | 0.0650 mL | 0.3251 mL | 0.6503 mL |