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| Targets |
Spantide I targets the neurokinin-1 receptor (NK1 receptor), the primary receptor for substance P. It is a selective NK1 receptor antagonist with a Ki of 230 nM for the rat NK1 receptor, compared to 8150 nM for the NK2 receptor and >10000 nM for the NK3 receptor.
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| ln Vitro |
Spantide I is a selective NK1 receptor antagonist with Ki values of 230 nM for NK1 and 8150 nM for NK2 receptors. The compound shows high selectivity for NK1 over NK2 (approximately 35-fold). As a substance P analog, it blocks substance P-mediated signaling at the NK1 receptor.
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| ln Vivo |
In every animal studied, intrathecal infusion of spatide I at concentrations of 50 and 100 nM resulted in total respiratory arrest [2]. The number of perforated corneas, bacterial counts, and PMNs were all considerably decreased by spatide I (36 μg/mouse, intraperitoneal injection, every day). Spantide I also reduces the amounts of type I cytokines' mRNA, including MIP-2, IL-6, TNF-α, and IL-1β, as well as IFN-γ [3].
Spantide I significantly reduces corneal perforation in vivo by decreasing type 1 cytokines and enhancing type 2 cytokine IL-10 in infected corneas. The compound's NK1 receptor antagonism modulates neurogenic inflammation and immune responses. Specific animal model data and dosing regimens are not extensively detailed in standard reference sources. |
| Enzyme Assay |
Spantide I's binding affinity to NK1, NK2, and NK3 receptors can be assessed using radioligand binding assays with membrane preparations from cells expressing recombinant neurokinin receptors. Competition binding experiments are performed with increasing concentrations of spantide I against a fixed concentration of a radiolabeled neurokinin receptor ligand (e.g., [³H]substance P for NK1). Ki values are calculated from competition curves.
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| Cell Assay |
The functional activity of spantide I at NK1 receptors is evaluated in cell-based assays measuring substance P-induced signaling. Cells expressing recombinant NK1 receptors are treated with substance P in the presence or absence of increasing concentrations of spantide I. Intracellular calcium mobilization or cAMP modulation is measured to assess antagonist activity.
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| Animal Protocol |
Animal/Disease Models: female, 8weeks old C57BL/6 (B6) and balb/c (Bagg ALBino) mouse [3].
Doses: 36 micrograms/mouse. Route of Administration: IP on days -1 and 0 (day of infection) and one time/day for 5 days post-infection (post-infection). Experimental Results: On days 3 and 5 post-injection, the severity of ocular disease in mice treated with compound was Dramatically less than that in mice treated with PBS. On days 3 and 5 after inoculation, PMN content was Dramatically diminished compared with PBS-treated mouse cornea. Corneal TNF-α mRNA levels were Dramatically diminished on the 3rd and 5th postoperative days. IL-18 mRNA levels were Dramatically diminished on day 1 after injection. Spantide I is administered via injection or topical application in animal models of inflammation or infection. In models of corneal infection, spantide I is applied topically, and corneal perforation, cytokine levels (type 1 and type 2 cytokines, IL-10), and immune cell infiltration are assessed. |
| ADME/Pharmacokinetics |
Spantide I has a molecular formula of C75H108N20O13 and a molecular weight of 1497.79 g/mol. It is a synthetic peptide analog of substance P. Specific pharmacokinetic parameters such as half-life, bioavailability, and plasma protein binding are not extensively detailed for this peptide.
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| Toxicity/Toxicokinetics |
The toxicity profile of spantide I is not extensively documented. As a peptide NK1 receptor antagonist, it is expected to have a favorable safety profile. Specific LD50 values and organ-specific toxicity data are not readily available.
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| References |
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| Additional Infomation |
Antagonists of bufotenoids and substance P; tachykinin receptor antagonists
Spantide I (CAS# 91224-37-2) is a selective NK1 receptor antagonist and a substance P analog. It has Ki values of 230 nM for NK1 and 8150 nM for NK2 receptors. Spantide I reduces corneal perforation by modulating cytokine responses. |
| Molecular Formula |
C75H108N20O13
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|---|---|
| Molecular Weight |
1497.81
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| Exact Mass |
1496.84
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| CAS # |
91224-37-2
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| Related CAS # |
Spantide I TFA
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| PubChem CID |
25079075
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| Appearance |
White to off-white solid powder
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| LogP |
7.061
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| Hydrogen Bond Donor Count |
17
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| Hydrogen Bond Acceptor Count |
16
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| Rotatable Bond Count |
43
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| Heavy Atom Count |
108
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| Complexity |
3100
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| Defined Atom Stereocenter Count |
11
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| SMILES |
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](CCCN=C(N)N)N
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| InChi Key |
SAPCBHPQLCZCDV-CHPWDEGWSA-N
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| InChi Code |
InChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90,103)(H,91,104)(H,92,100)(H,93,102)(H4,81,82,83)/t49-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+/m1/s1
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| Chemical Name |
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
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| Synonyms |
Substance P, arg(1)-trp(7,9)-leu(11)-; Spantide I; Spantide
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
H2O : ~100 mg/mL (~66.77 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.6676 mL | 3.3382 mL | 6.6764 mL | |
| 5 mM | 0.1335 mL | 0.6676 mL | 1.3353 mL | |
| 10 mM | 0.0668 mL | 0.3338 mL | 0.6676 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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