ABT-072 (potassium trihydrate) is an orally bioactive and potent non-nucleoside HCV (hepatitis C virus) NS5B polymerase inhibitor (HCV (hepatitis C virus) GT1a EC50=1 nM; HCV (hepatitis C virus) GT1b EC50=0.3 nM).

Physicochemical Properties

Molecular Formula	C24H32KN3O8S
Molecular Weight	561.689486503601
Exact Mass	561.154
CAS #	1132940-31-8
Related CAS #	ABT-072;1132936-00-5
PubChem CID	131634766
Appearance	Light yellow to yellow solid powder
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Heavy Atom Count	37
Complexity	885
Defined Atom Stereocenter Count	0
SMILES	[K+].S(C)(NC1C=CC(=CC=1)/C=C/C1=CC(=CC(=C1OC)C(C)(C)C)N1C=CC([N-]C1=O)=O)(=O)=O.O.O.O
InChi Key	LKNQKKMZUBGVOU-MPMAQEBPSA-M
InChi Code	InChI=1S/C24H27N3O5S.K.3H2O/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31;;;;/h6-15,26H,1-5H3,(H,25,28,29);;3*1H2/q;+1;;;/p-1/b9-6+;;;;
Chemical Name	potassium;N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-3-id-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;trihydrate
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 and light.
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	NS5B Polymerase[1]
ln Vitro	ABT-072, also known as potassium trihydrate, is a non-nucleoside NS5B polymerase inhibitor that exhibits nanomolar activity in vitro against hepatitis C virus polymerases of genotypes 1a and 1b[1].
ln Vivo	ABT-072 (5 and/or 30 mg/kg; iv or po) (potassium trihydrate) possesses strong PK properties[3]. Potassium trihydrate ABT-072 (2.5 and/or 30 mg/kg; iv or po) has significant oral bioavailability and minimal plasma clearance[3]
Animal Protocol	Animal/Disease Models: Rats[3] Doses: 5 and/or 30 mg/kg (pharmacokinetic/PK Analysis) Route of Administration: Iv or po Experimental Results: demonstrated good PK properties. Animal/Disease Models: Dog[3] Doses: 2.5 or 30 mg/kg (pharmacokinetic/PK Analysis) Route of Administration: Iv or po Experimental Results: demonstrated low plasma clearance and high oral bioavailability.
References	[1]. A phase 2a trial of 12-week interferon-free therapy with two direct-acting antivirals (ABT-450/r, ABT-072) and ribavirin in IL28B C/C patients with chronic hepatitis C genotype 1. J Hepatol. 2013;59(1):18-23. [2]. Assessing Supersaturation and Its Impact on In Vivo Bioavailability of a Low-Solubility Compound ABT-072 With a Dual pH, Two-Phase Dissolution Method. J Pharm Sci. 2016;105(9):2886-2895. [3]. Synthesis and Biological Characterization of Aryl Uracil Inhibitors of Hepatitis C Virus NS5B Polymerase: Discovery of ABT-072, a trans-Stilbene Analog with Good Oral Bioavailability. J Med Chem. 2018;61(3):1153-1163.

Solubility Data

Solubility (In Vitro)

DMSO : 50 mg/mL (89.02 mM) H2O : < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 5 mg/mL (8.90 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 50.0 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: ≥ 5 mg/mL (8.90 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 50.0 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	1.7803 mL	8.9017 mL	17.8034 mL
	5 mM	0.3561 mL	1.7803 mL	3.5607 mL
	10 mM	0.1780 mL	0.8902 mL	1.7803 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.