CID 53486175

Base Information

• Chemical Name: CID 53486175
• CAS No.: 90779-69-4
• Molecular Formula: C43H67N12O38S2
• Molecular Weight: 994.19
• Hs Code.: 2934999090
• European Community (EC) Number: 806-815-5
• Wikipedia: Atosiban
• NCI Thesaurus Code: C84815
• Mol file: 90779-69-4.mol

Synonyms:(Mpa(1),D-Tyr(Et)2,Thr(4),Orn(8))oxytocin;(Mpa(1)-D-Tyr(Et)(2)-Thr(4)-Orn(8))-oxytocin;1-deamino-2-Tyr(OEt)-4-Thr-8-Orn-oxytocin;atosiban;ORF 22164;ORF-22164;oxytocin, 1-deamino-(O-Et-Tyr)(2)-Thr(4)-Orn(8)-;oxytocin, 1-deamino-O-ethyltyrosyl(2)-threonyl(4)-ornithine(8)-;RWJ 22164;RWJ-22164

Chemical Property of CID 53486175

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.549
• Boiling Point: 1469 °C at 760 mmHg
• PKA: 12.81±0.70(Predicted)
• Flash Point: 842.2 °C
• PSA: 416.27000
• Density: 1.254 g/cm³
• LogP: 1.42000
• Storage Temp.: −20°C
• Solubility.: H2O: ≤100 mg/mL
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 18
• Exact Mass: 993.44120896
• Heavy Atom Count: 68
• Complexity: 1770

Purity/Quality:

99% ^*data from raw suppliers

Atosiban ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)C(C)O
• Isomeric SMILES: CC[C@H](C)C1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)NC(CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O
• Recent ClinicalTrials: Atosiban Versus Placebo in the Treatment of Late Threatened Pre-term Birth
• Recent EU Clinical Trials: Follow-Up Study to Assess Long-Term Safety and Outcomes in Infants and Children Born to Mothers Participating in Retosiban Treatment Studies
• Description: Atosiban was introduced in the UK as an injectable inhibitor of preterm labor, a major cause of infant morbidity and mortality. This peptidic oxytocin analog is an antagonist of the vasopressin V1a receptor and of the oxytocin receptor which is found in dramatically increased concentration in the uterine myometrium of pregnant women near term. It competitively inhibited contractions in the pregnant guinea pig uterus induced by oxytocin and vasopressin. In a multicenter, double-blind, placebo-controlled trial, treatment with atosiban caused pregnancy prolongation for up to 7 days in women with more than 28 weeks of gestation. In a comparative clinical trial, atosiban showed a comparable tocolytic action (uterine relaxant) to ritodrine but the former was significantly better tolerated, especially with regards to maternal cardiovascular side effects. In healthy volunteers, plasma levels of atosiban decreased bi-exponentially with an initial and a terminal half-life of 21 min and 1.7h respectively.
• Uses: Premature labor Atosiban is an oxytocin receptor blocking agent in the treatment of experimental endometriosis and was shown exhibit significant therapeutic efficiency. Atosiban has been used:as an oxytocin receptor antagonistin the calcium mobilization assay for Z factor determination in uterine myometrium (UT-myo cells) and as a therapeutic agent to inhibit preterm laborto inhibit the activation of oxytocin-receptor-expressing neurons in the parabrachial nucleus of mice (OxtrPBN)
• Indications: Atosiban is an analogue of oxytocin that is modified at positions 1, 2, 4, and 8. It is a competitive inhibitor of oxytocin binding. Early studies have demonstrated that this drug does decrease and stop uterine contractions. Atosiban is not available for use in the United States.
• Therapeutic Function: Oxytocin antagonist