L-368,899 HCl is a potent, selective, orally bioavailable, non-peptide oxytocin receptor blocker (antagonist) with IC50s of 8.9 nM and 26 nM for rat and human uterine oxytocin receptor, respectively. Anti-preterm labor agent.

Physicochemical Properties

Molecular Formula	C26H43CLN4O5S2
Molecular Weight	591.226423501968
Exact Mass	590.236
CAS #	160312-62-9
Related CAS #	L-368,899;148927-60-0
PubChem CID	90488775
Appearance	Light yellow to yellow solid powder
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	38
Complexity	1040
Defined Atom Stereocenter Count	2
SMILES	CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)N.Cl
InChi Key	GIUFQWFJHXXXEQ-PHSYAEQHSA-N
InChi Code	InChI=1S/C26H42N4O5S2.ClH/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33;/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31);1H/t20?,21-,23-,26?;/m0./s1
Chemical Name	(2S)-2-amino-N-[(2S)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide;hydrochloride
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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
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 Vitro	The IC50 values of L-368,899 hydrochloride for rat and human uterine oxytocin receptors are 8.9 nM and 26 nM, respectively. It is a strong, orally accessible, non-peptide oxytocin receptor antagonist. In rat liver and kidney (IC50: 510 nM, 960 nM, 890 nM, and 2400 nM, respectively), L-368,899 exhibits minimal action on VP receptors [1].
ln Vivo	In both rats and dogs, L-368,899 shows comparable pharmacokinetics. The t1/2 of L-368,899 in both species was two hours following a single intravenous administration. Furthermore, in rats or dogs, L-368,899 has a plasma clearance of 23 to 36 ml/min/kg. For dogs, the Vdss values of L-368,899 are 2.0 and 2.6 L/kg and 3.4 to 4.9 L/kg [2]. Oral access to L-368,899 is available. Oral bioavailability in rats at the 5 mg/kg dose was 14% in females and 18% in males. Moreover, oral bioavailability in male and female rats was 41% and 17%, respectively, at a dosage of 25 mg/kg [2].
References	[1]. 1-((7,7-Dimethyl-2(S)-(2(S)-amino-4-(methylsulfonyl)butyramido)bicyclo [2.2.1]-heptan-1(S)-yl)methyl)sulfonyl)-4-(2-methylphenyl)piperaz ine (L-368,899): an orally bioavailable, non-peptide oxytocin antagonist with potential utility fo. [2]. Pharmacokinetics and Disposition of the Oxytocin Receptor Antagonist L-368,899 in Rats and Dogs.

Solubility Data

Solubility (In Vitro)

DMSO : ~130 mg/mL (~219.88 mM) H2O : ~50 mg/mL (~84.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.17 mg/mL (3.67 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 21.7 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: ≥ 2.17 mg/mL (3.67 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 21.7 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: ≥ 2.17 mg/mL (3.67 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 21.7 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	1.6914 mL	8.4569 mL	16.9139 mL
	5 mM	0.3383 mL	1.6914 mL	3.3828 mL
	10 mM	0.1691 mL	0.8457 mL	1.6914 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.