Physicochemical Properties
| Molecular Formula | C65H99F3N18O15S |
| Molecular Weight | 1461.65338349342 |
| Exact Mass | 1460.721 |
| CAS # | 148470-19-3 |
| Related CAS # | Substance P;33507-63-0 |
| PubChem CID | 137700174 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 16 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 42 |
| Heavy Atom Count | 102 |
| Complexity | 2700 |
| Defined Atom Stereocenter Count | 10 |
| SMILES | C(F)(F)(F)C(=O)O.C(N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N)CCSC)CC1C=CC=CC=1)CC1C=CC=CC=1)(=O)[C@H](CCCCN)NC([C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)=O |
| InChi Key | HJUBUMANGKVTGH-HDKZLILXSA-N |
| InChi Code | InChI=1S/C63H98N18O13S.C2HF3O2/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70;3-2(4,5)1(6)7/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71);(H,6,7)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-;/m0./s1 |
| Chemical Name | (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;2,2,2-trifluoroacetic 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 (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
| ln Vitro | Neurokinin 1 receptor (NK1-R)-mediated desensitization and resensitization of neuropeptide substance P (SP), which may be connected to NK1-R endocytosis and recycling. The same protein-immunoreactive vesicles that internalize SP and NK1-R are subsequently divided into distinct compartments. In early endosomes and on the cell surface, SP is undamaged; however, it gradually deteriorates in perinuclear vesicles. In acidified endosomes, SP causes the SP/NK1-R complex to dissociate. NK1-R is recycled to the cell surface while SP is broken down. In transfected epithelial cells, SP detects the internalization of NK1-R [1]. |
| References |
[1]. Delineation of the endocytic pathway of substance P and its seven-transmembrane domain NK1 receptor. Mol Biol Cell. 1995 May;6(5):509-24. [2]. MiR-34b/c-5p and the neurokinin-1 receptor regulate breast cancer cell proliferation and apoptosis. Cell Prolif. 2018 Oct 17:e12527. |
Solubility Data
| Solubility (In Vitro) | H2O : ~100 mg/mL (~68.42 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 50 mg/mL (34.21 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 | 0.6842 mL | 3.4208 mL | 6.8416 mL | |
| 5 mM | 0.1368 mL | 0.6842 mL | 1.3683 mL | |
| 10 mM | 0.0684 mL | 0.3421 mL | 0.6842 mL |