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

CAS: 90779-69-4 Cat. No.: A426860 分子式: C₄₃H₆₇N₁₁O₁₂S₂ 分子量: 994.19 EC番号: 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

同義語

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

仕様と純度

10mM in Water

生化学的・生理学的メカニズム

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

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

名前と識別子

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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)

化学的性質と物理的性質

• 分子量: 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

よくある質問

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 90779-69-4, the molecular formula is C??H??N??O??S?, and the molecular weight is 994.19 g/mol. InChIKey VWXRQYYUEIYXCZ-OBIMUBPZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.