NAcM-OPT is an orally bioavailable cullin neddylation 1 (DCN1) inhibitor that potently inhibits the DCN1-UBE2M interaction.

Physicochemical Properties

Molecular Formula	C23H29CL2N3O
Molecular Weight	434.4018638134
Exact Mass	433.168
Elemental Analysis	C, 63.59; H, 6.73; Cl, 16.32; N, 9.67; O, 3.68
CAS #	2089293-61-6
Related CAS #	2089293-61-6;
PubChem CID	126711307
Appearance	White to off-white solid powder
LogP	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	29
Complexity	493
Defined Atom Stereocenter Count	0
InChi Key	VPHJABWIKCBGMC-UHFFFAOYSA-N
InChi Code	InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
Chemical Name	1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)urea
Synonyms	NAcM-OPT; NAcM OPT; NAcMOPT;
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	DCN1
ln Vitro	Currently being used to investigate the effects of acute pharmacologic inhibition of the DCN1-UBE2M interaction on the NEDD8/CUL pathway, NAcM-OPT (Compound 67) is orally bioavailable and well tolerated in mice[1].
References	[1].Discovery of an Orally Bioavailable Inhibitor of Defective in Cullin Neddylation 1 (DCN1)-Mediated Cullin Neddylation. J Med Chem. 2018 Apr 12;61(7):2694-2706.
Additional Infomation	1-Benzyl-1-(1-butyl-4-piperidinyl)-3-(3,4-dichlorophenyl)urea is a member of ureas.

Solubility Data

Solubility (In Vitro)

DMSO : 87~125 mg/mL ( 200.27~287.75 ) Ethanol : ~87 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (4.79 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 20.8 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: ≥ 2.08 mg/mL (4.79 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 20.8 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	2.3020 mL	11.5101 mL	23.0203 mL
	5 mM	0.4604 mL	2.3020 mL	4.6041 mL
	10 mM	0.2302 mL	1.1510 mL	2.3020 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.