A1AT modulator 2 (compound 33) is a modulator of A1AT (α-1 antitrypsin) with IC50 of >1.0 μM and EC50 of <0.4 μM. A1AT modulator 2 can be used for the study of infection and inflammation.

Physicochemical Properties

Molecular Formula	C27H22FN3O3
Molecular Weight	455.480289936066
Exact Mass	455.164
CAS #	2555004-05-0
PubChem CID	155285167
Appearance	Typically exists as solid at room temperature
LogP	5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	34
Complexity	718
Defined Atom Stereocenter Count	0
InChi Key	BEMKXFFRSZUYSK-UHFFFAOYSA-N
InChi Code	InChI=1S/C27H22FN3O3/c28-20-5-7-21(8-6-20)31-24-13-19-15-29-30-23(19)14-22(24)25(26(31)17-9-11-34-12-10-17)16-1-3-18(4-2-16)27(32)33/h1-8,13-15,17H,9-12H2,(H,29,30)(H,32,33)
Chemical Name	4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
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	IC50: ＞1.0 μM (A1AT)[1]
References	[1]. Bandarage, Upul Keerthi, et al. Pyrrolo[2,3-f]indazole derivatives as modulators of α-1 antitrypsin and their preparation. US20200361939. 2020.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (109.77 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.49 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 (5.49 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 20% SBE-β-CD physiological saline solution and mix evenly. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.1955 mL	10.9774 mL	21.9549 mL
	5 mM	0.4391 mL	2.1955 mL	4.3910 mL
	10 mM	0.2195 mL	1.0977 mL	2.1955 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.