ALDH1A2-IN-1 is an active site-directed reversible inhibitor of ALDH1A2 (IC50=0.91 μM; Kd=0.26 μM). ALDH1A2-IN-1 has multiple hydrophobic interactions.

Physicochemical Properties

Molecular Formula	C21H26N4O4S
Molecular Weight	430.52
Exact Mass	430.167
CAS #	2204229-64-9
PubChem CID	131955136
Appearance	Light yellow to yellow solid powder
LogP	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Complexity	604
Defined Atom Stereocenter Count	0
SMILES	C(C1SC=CC=1OCC)(N1CCN(C2=CC=C([N+]([O-])=O)C(N3CCCC3)=C2)CC1)=O
InChi Key	LAYJOGOQGVGOCO-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
Chemical Name	(3-ethoxythiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
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

Targets	IC50: 0.91 μM (ALDH1A2), Kd: 0.26 μM (ALDH1A2)[1]
References	[1]. Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors. ACS Chem Biol. 2018;13(3):582-590.

Solubility Data

Solubility (In Vitro)

DMSO: 25 mg/mL (58.07 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (2.32 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 + to the above solution and mix evenly; then add 450 μL of 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	2.3228 mL	11.6139 mL	23.2277 mL
	5 mM	0.4646 mL	2.3228 mL	4.6455 mL
	10 mM	0.2323 mL	1.1614 mL	2.3228 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.