POLA1 inhibitor 1 (Compound 12) is an orally bioactive POLA1 inhibitor. POLA1 inhibitor 1 has anti-tumor effects against several tumor tissue types and Adaroten-resistant cell lines.

Physicochemical Properties

Molecular Formula	C26H27NO4
Molecular Weight	417.50
Exact Mass	417.194
CAS #	2217671-41-3
PubChem CID	164517069
Appearance	White to off-white solid powder
LogP	6.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	31
Complexity	690
Defined Atom Stereocenter Count	0
SMILES	C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C(=O)O)/C=N/O)O
InChi Key	PLQNJDDLZLIMNK-DTHWQZMASA-N
InChi Code	InChI=1S/C26H27NO4/c28-24-5-3-20(22-4-1-16(2-6-25(29)30)10-21(22)15-27-31)11-23(24)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-6,10-11,15,17-19,28,31H,7-9,12-14H2,(H,29,30)/b6-2+,27-15+
Chemical Name	(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-hydroxyiminomethyl]phenyl]prop-2-enoic 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 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

ln Vivo	In HT-29 and MM487 xenografts, POLA1 inhibitor 1 (compound 12) (15 mg/kg and 50 mg/kg) had notable anticancer activity [1].
References	[1]. Cincinelli R, et al. Novel adamantyl retinoid-related molecules with POLA1 inhibitory activity. Bioorg Chem. 2020 Nov;104:104253.

Solubility Data

Solubility (In Vitro)

DMSO : ~180 mg/mL (~431.14 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 4.5 mg/mL (10.78 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 45.0 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: ≥ 4.5 mg/mL (10.78 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 45.0 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. Solubility in Formulation 3: ≥ 4.5 mg/mL (10.78 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 45.0 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	2.3952 mL	11.9760 mL	23.9521 mL
	5 mM	0.4790 mL	2.3952 mL	4.7904 mL
	10 mM	0.2395 mL	1.1976 mL	2.3952 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.