Treprostinil sodium - CAS 289480-64-4

Name: Treprostinil sodium
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB020022
Product Name:	Treprostinil sodium
CAS:	289480-64-4
Synonyms:	UT-15; Remodulin; Orenitram; Tyvaso; Trevyent
Application:	Antihypertensive Agents

Technical Data

IUPAC Name:	sodium;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
Description:	Treprostinil sodium is a potent DP1 and EP2 agonist that acts as a vasodilator used for the treatment of pulmonary arterial hypertension.
Molecular Weight:	412.49
Molecular Formula:	C23H33NaO5
Canonical SMILES:	CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)OCC(=O)[O-])O)O.[Na+]
InChI:	InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1
InChI Key:	IQKAWAUTOKVMLE-ZSESPEEFSA-M
Boiling Point:	587.1 °C at 760 mmHg
Solubility:	Ethanol : ~20 mg/ml; DMSO : ~20 mg/ml; DMF : ~30 mg/ml; DMF : PBS (pH 7.2, 1 : 1) : ~0.5 mg/ml; water : insoluble at 25°C.
LogP:	3.58320

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P201, P202, P261, P264, P270, P271, P280, P281, P301+P310, P302+P352, P304+P340, P308+P313, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
33440084	20210128	Inhaled Treprostinil in Pulmonary Hypertension Due to Interstitial Lung Disease	The New England journal of medicine
28476928	20170701	Selexipag Active Metabolite ACT-333679 Displays Strong Anticontractile and Antiremodeling Effects but Low β-Arrestin Recruitment and Desensitization Potential	The Journal of pharmacology and experimental therapeutics
26801773	20160122	Novel homozygous BMP9 nonsense mutation causes pulmonary arterial hypertension: a case report	BMC pulmonary medicine
25542069	20150401	Assessing the agonist profiles of the prostacyclin analogues treprostinil and naxaprostene, particularly their DP₁ activity	Prostaglandins, leukotrienes, and essential fatty acids
23850788	20131201	A comparative study of PGI2 mimetics used clinically on the vasorelaxation of human pulmonary arteries and veins, role of the DP-receptor	Prostaglandins & other lipid mediators

Complexity:	502
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	5
Defined Bond Stereocenter Count:	0
Exact Mass:	412.22256843
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	412.22256843
Rotatable Bond Count:	10
Topological Polar Surface Area:	89.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0