| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Kd: 1.38 μM (Human PD-1 protein)[1]
Human PD-1 (hPD-1). |
|---|---|
| ln Vitro |
The compound has a Kd value of 1.38 microM for hPD-1. It acts as a competitive antagonist, effectively inhibiting the binding of hPD-L1 to hPD-1. The mechanism is purely based on protein-protein interaction blockade.
|
| ln Vivo |
Specific in vivo activity data for this compound has not been widely reported. It is hypothesized to promote T-cell activation in vivo similar to other PD-1/PD-L1 inhibitors, though direct evidence is lacking.
|
| Enzyme Assay |
A direct binding assay (e.g., SPR) is performed. Recombinant hPD-1 protein is immobilized on a sensor chip. Solutions containing varying concentrations of Human PD-L1 inhibitor IV are flowed over the chip. The Kd value (1.38 microM) is derived from the resulting binding curves.
|
| Cell Assay |
Jurkat T cells expressing PD-1 and CHO cells expressing PD-L1 are co-cultured. The polypeptide is added at concentrations ranging from 0.1 to 10 microM. After incubation, the interaction between the two cell types is quantified by measuring luciferase activity in a reporter gene assay.
|
| Animal Protocol |
Due to its polypeptide nature, standard in vivo protocols would involve intravenous injection in a xenograft mouse model bearing PD-L1+ tumors. However, specific protocols for this exact compound are unavailable; generic PD-1 peptide inhibitor protocols apply.
|
| ADME/Pharmacokinetics |
As a polypeptide, this compound likely has poor oral bioavailability and a short plasma half-life due to rapid proteolytic degradation. PK studies would require sensitive LC-MS/MS methods for quantification in biological matrices.
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| Toxicity/Toxicokinetics |
Toxicity data for this specific polypeptide is limited. Based on its mechanism and chemical nature, it is expected to have low cytotoxicity in vitro. High doses might induce immune-related side effects by over-activating the immune system.
|
| References | |
| Additional Infomation |
This compound is strictly a biochemical research tool for studying the PD-1/PD-L1 axis. It is not intended for therapeutic use and has not advanced to clinical trials. The molecular weight is 1856.90 Da, highlighting its peptide-based mechanism of action distinct from antibody-based inhibitors.
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| Molecular Formula |
C80H113N25O27
|
|---|---|
| Molecular Weight |
1856.90
|
| Exact Mass |
1855.823
|
| CAS # |
2135542-83-3
|
| PubChem CID |
155566049
|
| Appearance |
White to off-white solid powder
|
| LogP |
-12.2
|
| Hydrogen Bond Donor Count |
30
|
| Hydrogen Bond Acceptor Count |
29
|
| Rotatable Bond Count |
60
|
| Heavy Atom Count |
132
|
| Complexity |
4090
|
| Defined Atom Stereocenter Count |
14
|
| SMILES |
C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)CN
|
| InChi Key |
CADZRAFJABQDJT-HURDRPMESA-N
|
| InChi Code |
InChI=1S/C80H113N25O27/c1-36(2)25-49(70(122)99-50(26-38-10-14-41(107)15-11-38)71(123)102-54(30-62(86)113)75(127)97-48(79(131)132)20-23-60(84)111)98-69(121)46(18-21-58(82)109)94-66(118)37(3)92-67(119)45(9-6-24-90-80(88)89)95-68(120)47(19-22-59(83)110)96-78(130)57(35-106)105-76(128)55(31-63(87)114)103-72(124)51(27-39-12-16-42(108)17-13-39)100-77(129)56(32-65(116)117)104-73(125)52(28-40-34-91-44-8-5-4-7-43(40)44)101-74(126)53(29-61(85)112)93-64(115)33-81/h4-5,7-8,10-17,34,36-37,45-57,91,106-108H,6,9,18-33,35,81H2,1-3H3,(H2,82,109)(H2,83,110)(H2,84,111)(H2,85,112)(H2,86,113)(H2,87,114)(H,92,119)(H,93,115)(H,94,118)(H,95,120)(H,96,130)(H,97,127)(H,98,121)(H,99,122)(H,100,129)(H,101,126)(H,102,123)(H,103,124)(H,104,125)(H,105,128)(H,116,117)(H,131,132)(H4,88,89,90)/t37-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
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| Chemical Name |
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
|
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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) |
DMSO: 50 mg/mL (26.93 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 | 0.5385 mL | 2.6927 mL | 5.3853 mL | |
| 5 mM | 0.1077 mL | 0.5385 mL | 1.0771 mL | |
| 10 mM | 0.0539 mL | 0.2693 mL | 0.5385 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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