(S)-ML753286 is a breast cancer resistance protein (BCRP) inhibitor that can suppress the BCRP efflux transporter with IC50 of 0.6 μM.

Physicochemical Properties

Molecular Formula	C20H25N3O3
Molecular Weight	355.43080496788
Exact Mass	355.189
CAS #	1699720-85-8
Related CAS #	ML753286;1699720-89-2
PubChem CID	91669184
Appearance	White to light yellow solid powder
LogP	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	26
Complexity	581
Defined Atom Stereocenter Count	3
SMILES	O=C1[C@H](C)NC([C@@H]2CC3C4C=CC(=CC=4NC=3[C@H](CC(C)C)N21)OC)=O
InChi Key	XDVXQQDQFWVCAU-GOPGUHFVSA-N
InChi Code	InChI=1S/C20H25N3O3/c1-10(2)7-16-18-14(13-6-5-12(26-4)8-15(13)22-18)9-17-19(24)21-11(3)20(25)23(16)17/h5-6,8,10-11,16-17,22H,7,9H2,1-4H3,(H,21,24)/t11-,16-,17-/m0/s1
Chemical Name	(2S,5S,8S)-14-methoxy-5-methyl-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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 Vivo	In rats, (S)-ML753286 (Compound A) demonstrated potency and an effective pharmacokinetic (PK) profile (higher bioavailability [123 %] and lower clearance [1.54 L/h/kg). In rats, XL388 has an intermediate terminal elimination half-life (t1/2 of 0.9 hours and 2.0 hours for oral doses of 20 mg/kg and IV doses of 2 mg/kg, respectively) [1].
References	[1]. Synthesis of a new inhibitor of breast cancer resistance protein with significantly improved pharmacokinetic profiles. Bioorg Med Chem Lett. 2016 Jan 15;26(2):551-555.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 50 mg/mL (~140.67 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.03 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 25.0 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: ≥ 2.5 mg/mL (7.03 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.03 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	2.8135 mL	14.0675 mL	28.1349 mL
	5 mM	0.5627 mL	2.8135 mL	5.6270 mL
	10 mM	0.2813 mL	1.4067 mL	2.8135 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.