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Diprovocim is a novel and potent agonist of Toll-like receptor (TLR1/TLR2) with anticancer and immunomodulatory effects. It induces dose-dependent TNF production with an EC50 of 110 pM in human THP-1 cells and 1.3 nM in primary mouse peritoneal macrophages. Inducing TNF production in bone marrow-derived dendritic cells (BMDC) with EC50 of 6.7 nM, also inducing IL-6 production by mouse BMDC; inducing phosphorylation of IKKα, IKKβ, p38, JNK, and ERK, as well as degradation of IκBα in THP-1 cells and mouse peritoneal macrophages, activating conventional TLR1/TLR2 signaling, including MAPK and canonical NF-κB signaling; synergizes with anti-PD-L1 to eliminate melanoma in mice.
| ln Vitro |
Diprovocim (0.01-10000 nM; 4 hours) induces THP-1 cells (EC50=110 pM), human peripheral blood mononuclear cells (PBMC) (EC50=875 pM), and simulated peritoneal macrophages (EC50=1.3 nM). Diprovocim (5 nM in THP-1 cells, 500 nM in mouse peritoneal macrophages; 15-120 minutes) induces phosphorylation of IKKα, IKKβ, p38, JNK, and ERK [2]. ] and dendritic cells derived from bone marrow (BMDC) (EC50=6.7 nM) generate TNF in a dose-dependent manner. Apart from TNF, Diprovocim also causes BMDC to produce IL-6 [2].
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| ln Vivo |
Similar levels of serum OVA waveform IgG were generated 14 days later by diprovocim (10 mg/kg), which functions as an adjuvant when combined with egg albumen (OVA; 100 μg) and injected excisionally [2]. Tumor growth rate can be markedly increased by /kg) combined with ovalbumin (OVA; 100 μg) and injected prior to B16-OVA cell vaccination [2].
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| Cell Assay |
Western Blot Analysis[2]
Cell Types: THP-1 cells and mouse peritoneal macrophages Tested Concentrations: 5 nM in THP-1, 500 nM in mouse peritoneal macrophages Incubation Duration: 15, 30, 60, 120 minutes Experimental Results: Induces phosphorylation of IKKα, IKKβ, p38, JNK and ERK, and degradation of IκBα. |
| Animal Protocol |
Animal/Disease Models: WT or Tlr2−/− C57BL/ 6J mice [2]
Doses: 10 mg/kg Route of Administration: intramuscularinjection Experimental Results: Induced similar levels of serum OVA-specific IgG compared with intramuscularinjection of 100 μg OVA This level was Dramatically elevated compared to the levels induced by OVA-loaded immunity mixed with the drug. |
| References |
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| Molecular Formula |
C56H56N6O6
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|---|---|
| Molecular Weight |
909.0805
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| Exact Mass |
908.426
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| CAS # |
2170867-89-5
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| PubChem CID |
137553173
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| Appearance |
White to off-white solid powder
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| LogP |
5.3
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| Hydrogen Bond Donor Count |
4
|
| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
14
|
| Heavy Atom Count |
68
|
| Complexity |
1620
|
| Defined Atom Stereocenter Count |
12
|
| SMILES |
O=C([C@@]1([H])C([H])([H])N(C(C2C([H])=C([H])C(=C([H])C=2[H])C(N2C([H])([H])[C@]([H])(C(N([H])[C@]3([H])C([H])([H])[C@@]3([H])C3C([H])=C([H])C([H])=C([H])C=3[H])=O)[C@@]([H])(C(N([H])[C@]3([H])C([H])([H])[C@@]3([H])C3C([H])=C([H])C([H])=C([H])C=3[H])=O)C2([H])[H])=O)=O)C([H])([H])[C@]1([H])C(N([H])[C@]1([H])C([H])([H])[C@@]1([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)N([H])[C@]1([H])C([H])([H])[C@@]1([H])C1C([H])=C([H])C([H])=C([H])C=1[H]
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| InChi Key |
ABZBNXFGYUSVCJ-UYMKNZQYSA-N
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| InChi Code |
InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
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| Chemical Name |
(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
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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 |
| 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 : ~33.33 mg/mL (~36.66 mM)
H2O : < 0.1 mg/mL |
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| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (2.75 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.1000 mL | 5.5001 mL | 11.0001 mL | |
| 5 mM | 0.2200 mL | 1.1000 mL | 2.2000 mL | |
| 10 mM | 0.1100 mL | 0.5500 mL | 1.1000 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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