Physicochemical Properties
| Molecular Formula | C62H107N23O20S2 |
| Molecular Weight | 1558.78508 |
| Exact Mass | 1557.75 |
| CAS # | 132116-39-3 |
| PubChem CID | 164323 |
| Appearance | White to off-white solid powder |
| LogP | -14 |
| Hydrogen Bond Donor Count | 23 |
| Hydrogen Bond Acceptor Count | 26 |
| Rotatable Bond Count | 49 |
| Heavy Atom Count | 107 |
| Complexity | 3200 |
| Defined Atom Stereocenter Count | 14 |
| SMILES | N/C(=N/CCC[C@@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC(=O)N)=O)C)=O)C(C)C)=O)CC(=O)O)=O)=O)CC(=O)N)=O)=O)CS)=O)CCC/N=C(\N)/N)=O)=O)CCCCN)=O)NC([C@@H](NC([C@H]([C@H](O)C)N)=O)CCSC)=O)/N |
| InChi Key | DAZBILQQVFBVPE-XKKUQSFHSA-N |
| InChi Code | InChI=1S/C62H107N23O20S2/c1-29(2)47(57(101)74-30(3)48(92)81-38(60(104)105)25-43(65)88)83-53(97)36(26-45(90)91)80-55(99)41-16-11-22-85(41)59(103)37(24-42(64)87)75-44(89)27-73-49(93)39(28-106)82-51(95)33(14-9-20-72-62(69)70)77-54(98)40-15-10-21-84(40)58(102)35(12-6-7-18-63)79-50(94)32(13-8-19-71-61(67)68)76-52(96)34(17-23-107-5)78-56(100)46(66)31(4)86/h29-41,46-47,86,106H,6-28,63,66H2,1-5H3,(H2,64,87)(H2,65,88)(H,73,93)(H,74,101)(H,75,89)(H,76,96)(H,77,98)(H,78,100)(H,79,94)(H,80,99)(H,81,92)(H,82,95)(H,83,97)(H,90,91)(H,104,105)(H4,67,68,71)(H4,69,70,72)/t30-,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,46-,47-/m0/s1 |
| Chemical Name | (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]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 | A2058 and HT 1080 tumor cell invasion is 60–80% lessened by peptide 74 (30 μM)[1]. Peptide 74 (30 μM) did not block chemotaxis, cause cytotoxicity, or change the quantity of HT1080 and A2058 human tumor cells [1]. |
| References |
[1]. Inhibition of tumor cell invasion by a highly conserved peptide sequence from the matrix metalloproteinase enzyme prosegment. Cancer Res. 1992 Apr 15;52(8):2353-6. [2]. Functional role of matrix metalloproteinases (MMPs) in mammary epithelial cell development. J Cell Physiol. 2001 Jul;188(1):75-88. |
Solubility Data
| Solubility (In Vitro) | H2O : ~100 mg/mL (~64.15 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 100 mg/mL (64.15 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 | 0.6415 mL | 3.2076 mL | 6.4152 mL | |
| 5 mM | 0.1283 mL | 0.6415 mL | 1.2830 mL | |
| 10 mM | 0.0642 mL | 0.3208 mL | 0.6415 mL |