Bcl-xL antagonist 2 is a specific, orally bioactive BCL-XL antagonist. IC50 and Kis are 0.091 μM and 65 nM respectively. Bcl-xL antagonist 2 can induce apoptosis of cancer cells. Bcl-xL antagonist 2 may be used to target chronic lymphocytic leukemia (CLL) and non-Hodgkin lymphoma (NHL).

Physicochemical Properties

Molecular Formula	C21H16N4O3S2
Molecular Weight	436.506741523743
Exact Mass	436.066
CAS #	1235032-75-3
PubChem CID	46836567
Appearance	Light yellow to green yellow solid powder
LogP	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	30
Complexity	668
Defined Atom Stereocenter Count	0
SMILES	S1C=C(C(=O)O)N=C1N1CC2C(C(NC3=NC4C=CC=CC=4S3)=O)=CC=CC=2CC1
InChi Key	PHCCZZHEZZPUGG-UHFFFAOYSA-N
InChi Code	InChI=1S/C21H16N4O3S2/c26-18(24-20-22-15-6-1-2-7-17(15)30-20)13-5-3-4-12-8-9-25(10-14(12)13)21-23-16(11-29-21)19(27)28/h1-7,11H,8-10H2,(H,27,28)(H,22,24,26)
Chemical Name	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
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	0.091 μM (BCL-XL)[1]
ln Vivo	Evaluation of Bcl-xL antagonist 2 (compound 14) pharmacokinetics (PK) profile in rats[1]. intravenous (1 mg/kg) po (5 milligrams/kg) CLp (milliliters per minute per kilogram) Vss (L/kg) t 1/2 (h) F% 0.47 0.16 6.0 16
References	[1]. Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL. ACS Med Chem Lett. 2014;5(6):662-667. [2]. Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-XL Inhibitor. ACS Med Chem Lett. 2020;11(10):1829-1836.

Solubility Data

Solubility (In Vitro)

DMSO : 62.5 mg/mL (143.18 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 6.25 mg/mL (14.32 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 62.5 mg/mL clear DMSO stock solution to 900 μL 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	2.2909 mL	11.4545 mL	22.9090 mL
	5 mM	0.4582 mL	2.2909 mL	4.5818 mL
	10 mM	0.2291 mL	1.1454 mL	2.2909 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.