ALDH1A3-IN-3 (compound 16) is a potent inhibitor of ALDH1A3 with IC50 of 0.26 μM. ALDH1A3-IN-3 is also a substrate of ALDH3A1. ALDH1A3-IN-3 may be used in prostate cancer research.

Physicochemical Properties

Molecular Formula	C10H12O2
Molecular Weight	164.2011
Exact Mass	164.084
CAS #	18962-05-5
PubChem CID	250077
Appearance	Liquid
Density	1.036
Boiling Point	108-110 °C (5 mmHg)
Flash Point	108-110°C/5mm
Vapour Pressure	0.00982mmHg at 25°C
Index of Refraction	1.545-1.547
LogP	2.286
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Complexity	135
Defined Atom Stereocenter Count	0
SMILES	O(C1C([H])=C([H])C(C([H])=O)=C([H])C=1[H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChi Key	WDANSDASCKBVKH-UHFFFAOYSA-N
InChi Code	InChI=1S/C10H12O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
Chemical Name	4-propan-2-yloxybenzaldehyde
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.
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]. Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer. J Med Chem. 2022 Mar 10;65(5):3833-3848.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~609.01 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (15.23 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 (15.23 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 25.0 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	6.0901 mL	30.4507 mL	60.9013 mL
	5 mM	1.2180 mL	6.0901 mL	12.1803 mL
	10 mM	0.6090 mL	3.0451 mL	6.0901 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.