PDE12-IN-3 is a phosphodiesterase 12 (PDE12) inhibitor (antagonist) with a pXC50 of 7.68. Has anti-viral effect.

Physicochemical Properties

Molecular Formula	C29H25N5O3
Molecular Weight	491.540506124496
Exact Mass	491.195
CAS #	1803357-22-3
PubChem CID	138454777
Appearance	White to off-white solid powder
LogP	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	37
Complexity	871
Defined Atom Stereocenter Count	0
SMILES	C1C=C(C=CC=1)C1C(CO)N(CCO1)C(C1C=C2C(N=C(C3C4=CC=C(C=C4NC=3)C#N)N2C)=CC=1)=O
InChi Key	BFUYKHPXWBXKQQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3
Chemical Name	3-[6-[3-(hydroxymethyl)-2-phenylmorpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1H-indole-6-carbonitrile
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]. The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors. J Biol Chem. 2015 Aug 7;290(32):19681-96.

Solubility Data

Solubility (In Vitro)

DMSO : ~80 mg/mL (~162.75 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2 mg/mL (4.07 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 20.0 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 mg/mL (4.07 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 20.0 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	2.0344 mL	10.1721 mL	20.3442 mL
	5 mM	0.4069 mL	2.0344 mL	4.0688 mL
	10 mM	0.2034 mL	1.0172 mL	2.0344 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.