PeptideDB

Mal-VC-PAB-(N-Me-amide-C3)-ADU-S100 triethylamine 2249935-19-9

Mal-VC-PAB-(N-Me-amide-C3)-ADU-S100 triethylamine 2249935-19-9

CAS No.: 2249935-19-9

Mal-VC-PAB-(N-Me-amide-C3)-ADU-S100 triethylamine is an immunostimulatory antibody conjugate (ISAC) containing an anti-h
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Mal-VC-PAB-(N-Me-amide-C3)-ADU-S100 triethylamine is an immunostimulatory antibody conjugate (ISAC) containing an anti-human epidermal growth factor receptor 2 (HER2) antibody, STING agonist agent (ADU-S100) and a linker. Mal-VC-PAB-(N-Me-amide-C3)-ADU-S100 triethylamine may be utilized in cancer research (WO2018200812A1; example 5).

Physicochemical Properties


Molecular Formula C57H80N18O19P2S2
Molecular Weight 1447.4
Exact Mass 1446.47637
CAS # 2249935-19-9
Appearance Typically exists as solid at room temperature
SMILES

CCN(CC)CC.CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCCC(=O)O[C@@H]2[C@H]3[C@@H](COP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=S)(O3)O)O[C@H]4N5C=NC6=C(N=CN=C65)N)O)S)O[C@H]2N7C=NC8=C(N=CN=C87)N)NC(=O)CCN9C(=O)C=CC9=O

InChi Key LIRROWZIHYQWRM-GCRUNHRQSA-N
InChi Code

InChI=1S/C51H65N17O19P2S2.C6H15N/c1-25(2)35(64-31(69)14-17-66-32(70)12-13-33(66)71)47(75)63-28(6-4-15-55-50(54)76)46(74)62-27-10-8-26(9-11-27)18-80-51(77)65(3)16-5-7-34(72)85-41-39-30(84-49(41)68-24-61-37-43(53)57-22-59-45(37)68)20-82-89(79,91)87-40-38(73)29(19-81-88(78,90)86-39)83-48(40)67-23-60-36-42(52)56-21-58-44(36)67;1-4-7(5-2)6-3/h8-13,21-25,28-30,35,38-41,48-49,73H,4-7,14-20H2,1-3H3,(H,62,74)(H,63,75)(H,64,69)(H,78,90)(H,79,91)(H2,52,56,58)(H2,53,57,59)(H3,54,55,76);4-6H2,1-3H3/t28-,29+,30+,35-,38+,39+,40+,41+,48+,49+,88?,89?;/m0./s1
Chemical Name

[(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-9-yl] 4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]butanoate;N,N-diethylethanamine
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

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


Targets HER2/human epidermal growth factor receptor 2; STING (stimulator of interferon genes)
ln Vitro STING (stimulator of interferon genes) is an adaptor found in the endoplasmic reticulum that aids in innate immune signaling. According to reports, STING is primarily found in the endoplasmic reticulum and consists of four putative transmembrane regions. It has the ability to activate transcription pathways such as NF-kB, STAT6, and IRF3 to induce the expression of type I interferon, such as IFN-a and IFN-β, and subsequently exert a strong antiviral state. On the other hand, the absence of STING made murine embryonic fibroblasts highly vulnerable to infection by negative stranded viruses, such as the vesicular stomatitis virus[1].
References

[1]. Antibody conjugates comprising sting agonist. WO2018200812A1.


Solubility Data


Solubility (In Vitro) May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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
(e.g. IP/IV/IM/SC)
Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution 50 μL Tween 80 850 μL Saline)
*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).
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)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO 100 μLPEG300 200 μL castor oil 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol 100 μL Cremophor 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300:Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH 400 μLPEG300 50 μL Tween 80 450 μL 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).
Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders

Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 0.6909 mL 3.4545 mL 6.9089 mL
5 mM 0.1382 mL 0.6909 mL 1.3818 mL
10 mM 0.0691 mL 0.3454 mL 0.6909 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.