Atosiban - 10mM in Water , CAS No.90779-69-4

CAS: 90779-69-4 Cat. No.: A426860 Molecular Weight: 994.19 EC Number: 806-815-5

GRADE & PURITY 10mM in Water

Synonyms

081D12SI0Z | ATOSIBAN [MART.] | Atosiban, >=98% (HPLC) | deTVT | DTXCID4028917 | UNII-081D12SI0Z | A14334 | CAP-581 | SB19344 | SCHEMBL19208072 | ATOSIBAN [MI] | tractocil | (2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylme

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

081D12SI0Z | ATOSIBAN [MART.] | Atosiban, >=98% (HPLC) | deTVT | DTXCID4028917 | UNII-081D12SI0Z | A14334 | CAP-581 | SB19344 | SCHEMBL19208072 | ATOSIBAN [MI] | tractocil | (2S)-5-amino-2-{[(2S)-1-{[(4R, 7S, 10S, 13S, 16R)-13-[(2S)-butan-2-yl]-7-(carbamoylme

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Potent oxytocin receptor (OTR) antagonist. Inhibits oxytocin-induced increase in Ca2+concentration in myometrial cellsin vitro(IC50= 5 nM) Activates NF-κB and MAPK pathways in human amnion via Gαisignaling, resulting in pro-inflammatory effects. Inhibits

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Names and Identifiers

• 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
• IUPAC Name: (2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
• InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
• INCHI: 1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](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)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O
• Molecular Weight: 994.19
• Reaxy-Rn: 24734759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24734759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines Phenol ethers Phenoxy compounds Alkyl aryl ethers N-acyl amines Tertiary carboxylic acid amides Organic disulfides Secondary alcohols Lactams Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenoxy compound - N-acylpyrrolidine - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - N-acyl-amine - Fatty amide - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Secondary alcohol - Organic disulfide - Primary carboxylic acid amide - Amino acid or derivatives - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Primary amine - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AVPR1A Tclin Vasopressin V1a receptor (0 Activities)

Discover Target: AVPR1A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AVPR1B Tclin Vasopressin V1b receptor (0 Activities)

Discover Target: AVPR1B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OXTR Tclin Oxytocin receptor (0 Activities)

Discover Target: OXTR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Molecular Weight: 994.200 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 18
• Exact Mass: 993.441 Da
• Monoisotopic Mass: 993.441 Da
• Topological Polar Surface Area: 416.000 Ų
• Heavy Atom Count: 68
• Formal Charge: 0
• Complexity: 1770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiaofan Li, Guang Shi, Wanshu Guo, Kaishu Wen, Yifei Liu, Jiayue Cheng, Meichi Liu, Yuehui Yang, Xinyu Fan.  (2025)  Oxytocin may promote hippocampal neurogenesis in ischemic stroke rats via a pathway related to DNMT1-mediated Wnt3a/β-catenin.  NEUROPHARMACOLOGY,      [PMID:41314460] [10.1016/j.neuropharm.2025.110785]