CYP1B1-IN-7 (compound 2a) is a selective inhibitor of CYP1B1 (IC50: 75 nM). CYP1B1-IN-7 also reverses resistance (IC50: 29 μM) and exhibits cytotoxicity in the Docetaxel-resistant CYP1B1-overexpressing MCF-7 cell line.

Physicochemical Properties

Molecular Formula	C19H13CLO
Molecular Weight	292.76
Exact Mass	292.065
CAS #	52601-58-8
PubChem CID	5356346
Appearance	Solid powder
Density	1.241g/cm3
Boiling Point	472.3ºC at 760 mmHg
Flash Point	266.9ºC
Index of Refraction	1.686
LogP	5.389
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	21
Complexity	381
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C2C=C(C=CC2=C1)C(=O)C=CC3=CC=C(C=C3)Cl
InChi Key	UYSQTRSUAALZHQ-KPKJPENVSA-N
InChi Code	InChI=1S/C19H13ClO/c20-18-10-5-14(6-11-18)7-12-19(21)17-9-8-15-3-1-2-4-16(15)13-17/h1-13H/b12-7+
Chemical Name	(E)-3-(4-chlorophenyl)-1-naphthalen-2-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 Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). This product is not stable in solution, please use freshly prepared working solution for optimal results.
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: 75 nM (CYP1B1)[1]
References	[1]. Scaffold hopping for designing of potent and selective CYP1B1 inhibitors to overcome docetaxel resistance: synthesis and evaluation. J Biomol Struct Dyn. 2024 Feb 14:1-19.

Solubility Data

Solubility (In Vitro)

DMSO : 16.67 mg/mL (56.94 mM; with sonication (<60°C))

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1.67 mg/mL (5.70 mM)(saturation unknown) in 10% DMSO 90% Corn Oil (these co-solvents are added from left to right, one by one), clear solution This solution can obtain a clear solution of ≥ 1.67 mg/mL (saturation unknown). This solution can be used as appropriate for animal experiments with an experimental period of more than half a month. For example, if you need to prepare 1 mL of working solution, add 100 μL of 16.7 mg/mL clear DMSO stock solution to 900 μL corn oil and mix well.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.4158 mL	17.0788 mL	34.1577 mL
	5 mM	0.6832 mL	3.4158 mL	6.8315 mL
	10 mM	0.3416 mL	1.7079 mL	3.4158 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.