DMU2105 is a potent and specific inhibitor of cytochrome P4501B1 (CYP1B1) with IC50s of 10 nM and 742 nM for CYP1B1 and CYP1A1, respectively.

Physicochemical Properties

Molecular Formula	C18H13NO
Molecular Weight	259.301924467087
Exact Mass	259.099
CAS #	1821143-79-6
Related CAS #	(E/Z)-DMU2105;1031063-36-1
PubChem CID	8854335
Appearance	Light yellow to yellow solid powder
LogP	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	20
Complexity	362
Defined Atom Stereocenter Count	0
SMILES	O=C(C1C=NC=CC=1)/C=C/C1=CC=C2C=CC=CC2=C1
InChi Key	VWBDGXJRQZDLRV-CSKARUKUSA-N
InChi Code	InChI=1S/C18H13NO/c20-18(17-6-3-11-19-13-17)10-8-14-7-9-15-4-1-2-5-16(15)12-14/h1-13H/b10-8+
Chemical Name	(E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one
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

ln Vitro

DMU2105 (compound 7k) exhibits 74-fold and 120-fold selectivity for CYP1B1 relative to CYP1A1 and CYP1A2. Nevertheless, when DMU2105 was present, the EC50 decreased to 1 μM, suggesting that the cells had experienced toxicity, potentially due to CYP1B1 suppression. When treated with cisplatin and DMU2105 (10×IC50), untransfected cells (HEK293: pcDNA3.1) did not exhibit any significant decrease in cisplatin EC50 (8.5 μM ± 0.9) [1].

References

[1]. Discovery and characterization of novel CYP1B1 inhibitors based on heterocyclic chalcones: Overcoming cisplatin resistance in CYP1B1-overexpressing lines. Eur J Med Chem. 2017 Mar 31;129:159-174.

Solubility Data

Solubility (In Vitro)

DMSO : ~33.33 mg/mL (~128.54 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 3.33 mg/mL (12.84 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 33.3 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: 2.67 mg/mL (10.30 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 26.7 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.8565 mL	19.2827 mL	38.5654 mL
	5 mM	0.7713 mL	3.8565 mL	7.7131 mL
	10 mM	0.3857 mL	1.9283 mL	3.8565 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.