DB04760 (compound 4) is a potent, selective, non-zinc-chelating MMP-13 inhibitor (antagonist) with IC50 of 8 nM. DB04760 significantly reduces the neurotoxicity of paclitaxel and has anti-cancer effect.

Physicochemical Properties

Molecular Formula	C22H20F2N4O2
Molecular Weight	410.4248
Exact Mass	410.155
CAS #	544678-85-5
PubChem CID	5289110
Appearance	Light yellow to yellow solid powder
LogP	4.013
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	30
Complexity	546
Defined Atom Stereocenter Count	0
InChi Key	PYFRREJCFXFNRR-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
Chemical Name	4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
Synonyms	MMP13 Inhibitor; MMP 13 Inhibitor; MMP-13 Inhibitor
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

References

[1]. Structural basis for the highly selective inhibition of MMP-13. Chem Biol. 2005 Feb;12(2):181-9. [2]. Paclitaxel-induced epithelial damage and ectopic MMP-13 expression promotes neurotoxicity in zebrafish. Proc Natl Acad Sci U S A. 2016 Apr 12; 113(15): E2189–E2198.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~243.65 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.09 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	2.4365 mL	12.1826 mL	24.3653 mL
	5 mM	0.4873 mL	2.4365 mL	4.8731 mL
	10 mM	0.2437 mL	1.2183 mL	2.4365 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.