PDD00017238 is a potent inhibitor of poly(adenosine diphosphate ribose) hydrolase (PARG) with EC50s of 40 nM and 55 nM.

Physicochemical Properties

Molecular Formula	C19H20N6O3S3
Molecular Weight	476.60
Exact Mass	476.075
Elemental Analysis	C, 47.88; H, 4.23; N, 17.63; O, 10.07; S, 20.18
CAS #	1952247-05-0
PubChem CID	121415983
Appearance	Light yellow to yellow solid powder
Density	1.6±0.1 g/cm3
Boiling Point	718.2±70.0 °C at 760 mmHg
Flash Point	388.2±35.7 °C
Vapour Pressure	0.0±2.3 mmHg at 25°C
Index of Refraction	1.736
LogP	1.67
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	31
Complexity	819
Defined Atom Stereocenter Count	0
SMILES	S(C1C=CC2=C(C=1)N(C1=NC=NS1)C(N2CC1=C(C)N=C(C)S1)=O)(NC1(C)CC1)(=O)=O
InChi Key	FLUZEVGWXJVSPX-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H20N6O3S3/c1-11-16(29-12(2)22-11)9-24-14-5-4-13(31(27,28)23-19(3)6-7-19)8-15(14)25(18(24)26)17-20-10-21-30-17/h4-5,8,10,23H,6-7,9H2,1-3H3
Chemical Name	1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2-oxo-3-(1,2,4-thiadiazol-5-yl)benzimidazole-5-sulfonamide
Synonyms	PDD 00017238; PDD-00017238; PDD00017238
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

References

[1]. First-in-Class Chemical Probes against Poly(ADP-ribose) Glycohydrolase (PARG) Inhibit DNA Repair with Differential Pharmacology to Olaparib. ACS Chem Biol. 2016 Nov 18;11(11):3179-3190.

Solubility Data

Solubility (In Vitro)

DMSO : ~50 mg/mL (~104.9 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.25 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.0982 mL	10.4910 mL	20.9820 mL
	5 mM	0.4196 mL	2.0982 mL	4.1964 mL
	10 mM	0.2098 mL	1.0491 mL	2.0982 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.