Antitumor agent-81

Name: Antitumor agent-81
Brand: MedChemExpress
SKU: HY-151799
Rating: 4.5 (1 reviews)

Cat. No.: HY-151799 Purity: 98.62%: FAQs
Data Sheet SDS COA Handling Instructions

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Antitumor agent-81 (compound 5a) is a low cytotoxicity P62-RNF168 agonist that enhances the interaction between P62 and RNF168. Antitumor agent-81 induces a reduction in H2A ubiquitination mediated by RNF168 and impairs homologous recombination-mediated DNA repair. Antitumor agent-81 also inhibits the growth of xenograft tumors in mice in a dose-dependent manner.

For research use only. We do not sell to patients.

Antitumor agent-81 Chemical Structure

CAS No. : 2765180-17-2

Size	Price	Stock	Quantity
Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO ready for reconstitution	USD 333	In-stock	Estimated Time of Arrival: December 31
Solution
10 mM * 1 mL in DMSO	USD 333	In-stock	Estimated Time of Arrival: December 31
Solid
1 mg	USD 167	In-stock	Estimated Time of Arrival: December 31
5 mg	USD 385	In-stock	Estimated Time of Arrival: December 31
10 mg	USD 578	In-stock	Estimated Time of Arrival: December 31
25 mg	USD 1098	In-stock	Estimated Time of Arrival: December 31
50 mg	USD 1538	In-stock	Estimated Time of Arrival: December 31
100 mg	USD 2153	In-stock	Estimated Time of Arrival: December 31
200 mg		Get quote
500 mg		Get quote

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Customer Review

Based on 1 publication(s) in Google Scholar

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Biological Activity
Purity & Documentation
References
Customer Review

Description

In Vitro

Antitumor agent-81 (20 μM, 72 h) has an IC₅₀ of 0.36 μM for the cancer cell line HCT116 and an IC₅₀ of 1.18 μM for A549. It shows cytotoxicity against cancer cells A357, HeLa, HepG2, MCF-7, MDA-MB-231, MGC-803, and H2OS, but does not induce cell apoptosis and has lower toxicity towards normal cells MCF-10A^[1].
Antitumor agent-81 (1-5 μM; 24 h) affects the HR (homologous recombination)-mediated DSB repair in HCT-116 cells, contributing to its antitumor activity^[1].
Antitumor agent-81 enhances the interaction between P62 and RNF168 in HCT-116 cells, with a K_d of 20.97 μM^[1].
Antitumor agent-81 inhibits the catalytic activity of RNF168 and the E3 ligase activity of RNF168 in HCT-116 cells^[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Cell Proliferation Assay^[1]

Cell Line:	A549, HCT-116, A375, HeLa, HepG2, MCF-7, MDA-MB-231, MGC-803, U2OS and MCF-10A cells
Concentration:	0-20 µM
Incubation Time:	72 h
Result:	Inhibited A549, HCT-116, A375, HeLa, HepG2, MCF-7, MDA-MB-231, MGC-803, U2OS and MCF-10A cells, with IC₅₀ values of 1.18, 0.36, 1.93, 2.48, 19.61, 2.79, 1.17, 1.88, 3.64 and 6.98, respectively.

Cell Cycle Analysis^[1]

Cell Line:	HCT-116 cells
Concentration:	1, 2, 5 µM
Incubation Time:	24 h
Result:	Induced a G2/M arrest but no significant accumulation of sub-G1 phase. Compromised both HR(homologous recombination)- and NHEJ (non-homologous end joining)- mediated DSB repair in a dose-dependent manner, but HR was the more severely impacted process.

Western Blot Analysis^[1]

Cell Line:	HCT-116
Concentration:	10 µM
Incubation Time:	Over night
Result:	Had the expression of RNF168 and GST-RNF168 ,increased the level of P62 in the endogenous RNF-168 immune complex.

Apoptosis Analysis^[1]

Cell Line:	HCT-116
Concentration:	5, 10 µM
Incubation Time:	24 h
Result:	Made apoptosis less obvious.

In Vivo

Antitumor agent-81 (12.5-100 mg/kg, i.p., single dose) has an MTD of 50 mg/kg in BALB/c mice, while in female nude mice, the MTD is 12.5 mg/kg^[1].
Antitumor agent-81 (5-10 mg/kg, i.p., single every 3 days for 22 days) promotes tumor apoptosis and inhibits tumor growth in mice^[1].
1.19 Pharmacokinetic Parameters of Antitumor agent-81 in Female BALB/c nude mice^[1].

Dose	T_1/2 (h)	C_max (ng/mL)	AUC_0-t (h?ng/mL)	CL ((mL/h)/kg)
IP (5 mg/kg)	16.17	26.10	215.69	19647.83
IP (10 mg/kg)	31.00	39.87	408.18	16554.30
IP (20 mg/kg)	22.10	52.23	1003.58	14669.81

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:	Female BALB/c nude mice (xenograft tumor model)^[1].
Dosage:	5, 10 mg/kg
Administration:	Intraperitoneal injection; single every 3 days for 22 days
Result:	Suppressed tumor growth by promoting apoptosis in xenografted tumorigenesis.

Animal Model:	Female BALB/c nude mice^[1].
Dosage:	5, 10, 20 mg/kg
Administration:	Intraperitoneal injection; single
Result:	Exhibited plasma concentration peaked 1 h after administration. Showed a relatively high maximum concentration (C_max= 52.23 ng/mL) and exposure (AUC_0-t= 1003.58 h•ng/mL) at a dose of 20 mg/kg.

Animal Model:	BALB/c mice, Female nude mice^[1]
Dosage:	25, 50, 75, 100 mg/kg, single dose; 12.5, 25, 50 mg/kg, single dose
Administration:	Intraperitoneal injection
Result:	Showed in the 100 mg/kg dosage group of BALB/c mice, out of 8 animals, 3 males and 3 females died on the 7th day, and the remaining animals experienced diarrhea. In the 75 mg/kg dosage group, 1 out of 8 animals (1 male) had diarrhea on the 7th day. There were no deaths or diarrhea observed in the ≤50 mg/kg dosage group. Showed in the female nude mice, both the 25 and 50 mg/kg dosage groups experienced deaths or diarrhea, while the 12.5 mg/kg dosage group had no deaths or diarrhea.

Molecular Weight

393.40

Formula

C₁₉H₁₉N₇O₃

CAS No.

2765180-17-2

Appearance

Solid

Color

Off-white to light yellow

SMILES

NC1=C2C(C=CC(C3=CN(C4=CC(OC)=C(C(OC)=C4)OC)N=N3)=C2)=NC(N)=N1

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

4°C, protect from light

*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light)

Solvent & Solubility

In Vitro:

DMSO : ≥ 60 mg/mL (152.52 mM; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

*"≥" means soluble, but saturation unknown.

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	2.5419 mL	12.7097 mL	25.4194 mL
5 mM	0.5084 mL	2.5419 mL	5.0839 mL
10 mM	0.2542 mL	1.2710 mL	2.5419 mL

View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month (protect from light). When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

Molarity Calculator
Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

Concentration _(start)

Volume _(start)

Concentration _(final)

Volume _(final)

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: ≥ 2.4 mg/mL (6.10 mM); Clear solution

This protocol yields a clear solution of ≥ 2.4 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (24.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: ≥ 2.4 mg/mL (6.10 mM); Clear solution

This protocol yields a clear solution of ≥ 2.4 mg/mL (saturation unknown).
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (24.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: ≥ 2.4 mg/mL (6.10 mM); Clear solution

This protocol yields a clear solution of ≥ 2.4 mg/mL (saturation unknown). If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (24.0 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

DMSO +

Tween-80 +

Saline

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Calculation results:

Working solution concentration: mg/mL

Method for preparing stock solution: mg drug dissolved in μL DMSO (Stock solution concentration: mg/mL).

*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light)

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only. If necessary, please contact MedChemExpress (MCE).

Method for preparing in vivo working solution for animal experiments: Take μL DMSO stock solution, add μL . μL , mix evenly, next add μL Tween 80, mix evenly, then add μL Saline.

If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.

Purity & Documentation

Purity: 98.62%

Select Batch:

Data Sheet (280 KB) SDS (251 KB)

COA (249 KB) HNMR (289 KB) RP-HPLC (243 KB) LCMS (101 KB)

Handling Instructions (2659 KB)

References

[1]. Wang FC, et al. A 1,2,3-Triazole Derivative of Quinazoline Exhibits Antitumor Activity by Tethering RNF168 to SQSTM1/P62. J Med Chem. 2022 Nov 4. [Content Brief]

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

DMSO	1 mM	2.5419 mL	12.7097 mL	25.4194 mL	63.5486 mL
	5 mM	0.5084 mL	2.5419 mL	5.0839 mL	12.7097 mL
	10 mM	0.2542 mL	1.2710 mL	2.5419 mL	6.3549 mL
	15 mM	0.1695 mL	0.8473 mL	1.6946 mL	4.2366 mL
	20 mM	0.1271 mL	0.6355 mL	1.2710 mL	3.1774 mL
	25 mM	0.1017 mL	0.5084 mL	1.0168 mL	2.5419 mL
	30 mM	0.0847 mL	0.4237 mL	0.8473 mL	2.1183 mL
	40 mM	0.0635 mL	0.3177 mL	0.6355 mL	1.5887 mL
	50 mM	0.0508 mL	0.2542 mL	0.5084 mL	1.2710 mL
	60 mM	0.0424 mL	0.2118 mL	0.4237 mL	1.0591 mL
	80 mM	0.0318 mL	0.1589 mL	0.3177 mL	0.7944 mL
	100 mM	0.0254 mL	0.1271 mL	0.2542 mL	0.6355 mL