(S)-Sabutoclax ((S)-BI-97C1) is an optically pure apogossypol derivative that is a fully active inhibitor of anti-apoptotic B-cell lymphoma/leukemia 2 (Bcl-2) family proteins. (S)-Sabutoclax (Compound II) inhibits the binding of BH3 peptides to Bcl-XL, Bcl-2, Mcl-1, and Bfl-1 with IC50 values of 0.31, 0.32, 0.20, and 0.62 μM, respectively. (S)-Sabutoclax also potently inhibits cell growth of human prostate cancer, lung cancer, and lymphoma cell lines with EC50 values of 0.13, 0.56, and 0.049 μM, respectively. (S)-Sabutoclax can be used to investigate apoptosis-based cancer therapeutics.

Physicochemical Properties

Molecular Formula	C42H40N2O8
Molecular Weight	700.775611877441
Exact Mass	700.278
CAS #	1228178-73-1
PubChem CID	46236925
Appearance	Light yellow to brown solid powder
LogP	8.9
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	52
Complexity	1100
Defined Atom Stereocenter Count	2
SMILES	CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(=O)NC[C@H](C)C5=CC=CC=C5)O)O)O)O)O)O)C(=O)NC[C@H](C)C6=CC=CC=C6
InChi Key	RAYNZUHYMMLQQA-ZEQRLZLVSA-N
InChi Code	InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1
Chemical Name	2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[1,6,7-trihydroxy-3-methyl-5-[[(2R)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
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

Targets	IC50: 0.31 μM (Bcl-XL), 0.32 μM (Bcl-2), 0.20 μM (Mcl-1), 0.62 μM (Bfl-1); EC50: 0.13 (human prostate cancer cell lines), 0.56 (lung cancer cell lines), 0.049 μM (lymphoma cell lines)[1].
References	[1].BI-97C1, an optically pure Apogossypol derivative as pan-active inhibitor of antiapoptotic B-cell lymphoma/leukemia-2 (Bcl-2) family proteins. J Med Chem. 2010 May 27;53(10):4166-76.

Solubility Data

Solubility (In Vitro)

DMSO :~30 mg/mL (~40.94 mM; with sonication) H2O :< 0.1 mg/mL (insoluble)

Solubility (In Vivo)

Solubility in Formulation 1: 3 mg/mL (4.09 mM) in 10% DMSO + 90% (20% SBE-β-CD in 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 30.0 mg/mL clear DMSO stock solution and add it to 900 μL of 20% SBE-β-CD saline solution and mix well. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.4270 mL	7.1349 mL	14.2698 mL
	5 mM	0.2854 mL	1.4270 mL	2.8540 mL
	10 mM	0.1427 mL	0.7135 mL	1.4270 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.