diABZI-C2-NH2 is an active analog containing primary amine function and a STING agonist.

Physicochemical Properties

Molecular Formula	C36H43N13O4
Molecular Weight	721.81
Exact Mass	721.356
CAS #	2137975-93-8
PubChem CID	131997716
Appearance	White to light yellow solid powder
LogP	1.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	15
Heavy Atom Count	53
Complexity	1290
Defined Atom Stereocenter Count	0
SMILES	N1N(CC)C(=CC=1C)C(NC1=NC2=C(C=CC(C(=O)N)=C2)N1CCCCN1C(NC(C2=CC(C)=NN2CC)=O)=NC2=C1C=CC(C(NCCN)=O)=C2)=O
InChi Key	OFHOFLFXGGZWEH-UHFFFAOYSA-N
InChi Code	InChI=1S/C36H43N13O4/c1-5-48-29(17-21(3)44-48)33(52)42-35-40-25-19-23(31(38)50)9-11-27(25)46(35)15-7-8-16-47-28-12-10-24(32(51)39-14-13-37)20-26(28)41-36(47)43-34(53)30-18-22(4)45-49(30)6-2/h9-12,17-20H,5-8,13-16,37H2,1-4H3,(H2,38,50)(H,39,51)(H,40,42,52)(H,41,43,53)
Chemical Name	1-[4-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), 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)

Biological Activity

ln Vitro

The scientists created linked aminobenzimidazole (ABZI) compounds, or diABZIs, by ligation approach to combine the effects of two symmetry-based ABZI compounds and improve binding to STING and cellular function. Immunocompetent animals with established syngeneic colon cancers showed robust anticancer action and full and long-lasting tumor remission when intravenous diABZI STING agonist was administered [1]. Potential target proteins from THP1 cell lysates were selectively captured using diABZI-C2-NH2, which was covalently bound on agarose beads [1].

References

[1]. Design of amidobenzimidazole STING receptor agonists with systemic activity [published correction appears in Nature. 2019 Jun;570(7761):E53]. Nature. 2018;564(7736):439-443.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (138.54 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (3.46 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. 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 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (3.46 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. 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	1.3854 mL	6.9270 mL	13.8541 mL
	5 mM	0.2771 mL	1.3854 mL	2.7708 mL
	10 mM	0.1385 mL	0.6927 mL	1.3854 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.