ML230 (CID44640177; SID 88095709) is a selective inhibitor of the ATP-binding transporter isoform ABCG2. Its inhibitory activity against ABCG2 is 36 times that of ABCB1, with EC50s of 0.13 μM and 4.65 μM respectively.

Physicochemical Properties

Molecular Formula	C25H21N5O3
Molecular Weight	439.465945005417
Exact Mass	439.164
CAS #	1776055-05-0
PubChem CID	44640177
Appearance	Light yellow to yellow solid powder
LogP	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	33
Complexity	681
Defined Atom Stereocenter Count	0
SMILES	O=C(C1=COC=C1)N1CCN(C2=CC(C3=CC=CO3)=NC3=CC(C4C=CC=CC=4)=NN23)CC1
InChi Key	LRPGMVPQQLBMNE-UHFFFAOYSA-N
InChi Code	InChI=1S/C25H21N5O3/c31-25(19-8-14-32-17-19)29-11-9-28(10-12-29)24-16-21(22-7-4-13-33-22)26-23-15-20(27-30(23)24)18-5-2-1-3-6-18/h1-8,13-17H,9-12H2
Chemical Name	furan-3-yl-[4-[5-(furan-2-yl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]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

References	[1]. Selective Efflux Inhibition of ATP-binding Cassette Sub-family G Member 2. Probe Reports from the NIH Molecular Libraries Program. November 30, 2010.
Additional Infomation	3-furanyl-[4-[5-(2-furanyl)-2-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]methanone is a N-arylpiperazine.

Solubility Data

Solubility (In Vitro)

DMSO : ~33.33 mg/mL (~75.84 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.69 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	2.2755 mL	11.3773 mL	22.7547 mL
	5 mM	0.4551 mL	2.2755 mL	4.5509 mL
	10 mM	0.2275 mL	1.1377 mL	2.2755 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.