Budiodarone
PubChem CID
9833332
Structure
Molecular Formula
Synonyms
- BUDIODARONE
- 335148-45-3
- ATI-2042
- Budiodarone [USAN:INN]
- UNII-F5Y53150C8
Molecular Weight
703.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-25
- Modify:2024-12-28
Description
Budiodarone (ATI-2042) is an antiarrhythmic related to amiodarone that is currently being studied in clinical trials.
BUDIODARONE is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.
Chemical Structure Depiction
[(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ZXOSVKYCXLTVGS-KRWDZBQOSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C27H31I2NO5
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- AT1-2042
- budiodarone
- BUDIODARONE
- 335148-45-3
- ATI-2042
- Budiodarone [USAN:INN]
- UNII-F5Y53150C8
- F5Y53150C8
- [(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
- AT1-2042
- (2S)-BUTAN-2-YL 2-(3-[4-[2-(DIETHYLAMINO)ETHOXY]-3,5-DIIODOBENZOYL]-1-BENZOFURAN-2-YL)ACETATE
- 2-Benzofuranacetic acid, 3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)-, (1S)-1-methylpropyl ester
- (1S)-1-methylpropyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-
- (S)-sec-butyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-yl)acetate
- (2S)-Butan-2-yl2-(3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl)acetate
- Budiodarone [USAN]
- (S)-ATI 2042
- BUDIODARONE [INN]
- Budiodarone (USAN/INN)
- BUDIODARONE [WHO-DD]
- SCHEMBL1946426
- CHEMBL2105631
- ZXOSVKYCXLTVGS-KRWDZBQOSA-N
- DTXSID301030142
- AKOS040750928
- DB05519
- HY-14834
- CS-0003584
- NS00069738
- D09590
- Q4985107
- (1S)-1-Methylpropyl 2-(3-{4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl}benzofuran-2-yl)acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
703.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
703.02917 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
703.02917 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
69Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
678
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
1
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Investigated for use/treatment in arrhythmia and atrial fibrillation.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZXOSVKYCXLTVGS-KRWDZBQOSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusBudiodarone [USAN:INN]https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0335148453ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DrugBankLICENSECreative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)https://www.drugbank.ca/legal/terms_of_useBudiodaronehttps://www.drugbank.ca/drugs/DB05519
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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
- ChEMBLLICENSEAccess 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
- ClinicalTrials.govLICENSEThe ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloadsBUDIODARONEhttps://www.dgidb.org/drugs/ncit:C83563
- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licence
- EU Clinical Trials Register
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench
- NCI Thesaurus (NCIt)LICENSEUnless 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-reuseNCI Thesaurushttps://ncit.nci.nih.gov
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/BudiodaroneNORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Therapeutic Target Database (TTD)
- Springer Nature
- Wikidatabudiodaronehttps://www.wikidata.org/wiki/Q4985107
- WikipediaBudiodaronehttps://en.wikipedia.org/wiki/Budiodarone
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlbudiodaronehttps://www.ncbi.nlm.nih.gov/mesh/67545283
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403993121https://pubchem.ncbi.nlm.nih.gov/substance/403993121
- NCBI
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