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Atosiban Acetate

PubChem CID
87665603
Structure
Atosiban Acetate_small.png
Molecular Formula
Synonyms
  • Atosiban acetate
  • 914453-95-5
  • UNII-0P5DNO7CEF
  • 0P5DNO7CEF
  • ATOSIBAN ACETATE [WHO-DD]
Molecular Weight
1054.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2015-02-12
  • Modify:
    2025-01-18
Description
ATOSIBAN ACETATE is a Protein drug with a maximum clinical trial phase of IV that was first approved in 2000 and is indicated for premature birth.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Atosiban Acetate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
deamino-Cys(1)-D-Tyr(Et)-Ile-Thr-Asn-Cys(1)-Pro-Orn-Gly-NH2.CH3CO2H
Sequence
CXITNCPXG
IUPAC
deamino-cysteinyl-O4-ethyl-D-tyrosyl-L-isoleucyl-L-threonyl-L-asparagyl-L-cysteinyl-L-prolyl-L-ornithyl-glycinamide (1->6)-disulfide acetic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

acetic acid;(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
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C43H67N11O12S2.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

SVDWBHHCPXTODI-QIWYXCRTSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 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.CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C45H71N11O14S2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

914453-95-5

3.3.2 UNII

3.3.3 ChEMBL ID

3.3.4 NCI Thesaurus Code

3.3.5 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1054.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
1053.46233833 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
1053.46233833 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
454 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1810
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4.2 Chemical Classes

4.2.1 Drugs

4.2.1.1 Human Drugs
Human drugs -> Other gynecologicals -> Human pharmacotherapeutic group -> EMA Drug Category

6 Chemical Vendors

7 Drug and Medication Information

7.1 Drug Indication

Tractotile is indicated to delay imminent pre-term birth in pregnant adult women with: regular uterine contractions of at least 30 seconds duration at a rate of ≥ 4 per 30 minutes; a cervical dilation of 1 to 3 cm (0-3 for nulliparas) and effacement of ≥ 50%; a gestational age from 24 until 33 completed weeks; a normal foetal heart rate.
Atosiban is indicated to delay imminent pre-term birth in pregnant adult women with: regular uterine contractions of at least 30 seconds' duration at a rate of ≥ 4 per 30 minutes; a cervical dilation of 1 to 3 cm (0-3 for nulliparas) and effacement of ≥ 50%; a gestational age from 24 until 33 completed weeks; a normal foetal heart rate.

7.2 EMA Drug Information

1 of 2
Medicine
Category
Human drugs
Therapeutic area
Premature Birth
Active Substance
atosiban (as acetate)
INN/Common name
atosiban
Pharmacotherapeutic Classes
Other gynecologicals
Status
This medicine is authorized for use in the European Union
Company
Ferring Pharmaceuticals A/S
Market Date
2000-01-20
2 of 2
Category
Human drugs
Therapeutic area
Premature Birth
Active Substance
atosiban (as acetate)
INN/Common name
atosiban
Pharmacotherapeutic Classes
Other gynecologicals
Status
This medicine is authorized for use in the European Union
Company
Sun Pharmaceutical Industries Europe B.V.
Market Date
2013-07-31

8 Pharmacology and Biochemistry

8.1 ATC Code

G02CX01

9 Use and Manufacturing

9.1 Uses

9.1.1 Use Classification

Human drugs -> Other gynecologicals -> Human pharmacotherapeutic group -> EMA Drug Category

10 Associated Disorders and Diseases

11 Literature

11.1 Chemical Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

13 Interactions and Pathways

13.1 Chemical-Target Interactions

14 Classification

14.1 NCI Thesaurus Tree

14.2 ChemIDplus

14.3 MolGenie Organic Chemistry Ontology

15 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. European Medicines Agency (EMA)
    LICENSE
    Information on the European Medicines Agency's (EMA) website is subject to a disclaimer and copyright and limited reproduction notices.
    https://www.ema.europa.eu/en/about-us/legal-notice
  5. Open Targets
    LICENSE
    Datasets generated by the Open Targets Platform are freely available for download.
    https://platform-docs.opentargets.org/licence
  6. NCI Thesaurus (NCIt)
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  7. Wikidata
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. NCBI
CONTENTS