Bocodepsin
PubChem CID
118551244
Structure
Molecular Formula
Synonyms
- Bocodepsin
- Bocodepsin (USAN)
- BOCODEPSIN [USAN]
- 1834513-65-3
- Bocodepsina
Molecular Weight
581.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2016-02-23
- Modify:2025-01-18
Description
BOCODEPSIN is a small molecule drug with a maximum clinical trial phase of II (across all indications) and has 1 investigational indication.
Chemical Structure Depiction
S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] (2S)-2-amino-3-methylbutanethioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C26H39N5O6S2/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33)/b9-7+/t16-,20+,21+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YBLKKAYDPCHCJG-IQGTVIFDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCC2=NC(=CS2)C(=O)NC(C(=O)N1)(C)C)/C=C/CCSC(=O)[C@H](C(C)C)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C26H39N5O6S2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
1834513-65-3
- Bocodepsin
- Bocodepsin (USAN)
- BOCODEPSIN [USAN]
- 1834513-65-3
- Bocodepsina
- Bocodepsine
- bocodepsin [INN]
- K5D067O1SW
- CHEMBL5314581
- SCHEMBL17305541
- DA-71659
- HY-156602
- CS-0885943
- D12551
- L-Valine, S-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-methylalanyl-, (5-->2)-lactone
- S-{(3E)-4-[(6S,9S)-12,12-dimethyl-4,8,11,14-tetraoxo-9-(propan-2-yl)-7-oxa-3,10,13-triaza-1(2,4)-[1,3]thiazolacyclotetradecaphan-6-yl]but-3-en-1-yl} (2S)-2-amino-3-methylbutanethioate
- S-{4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-(propan-2-yl)-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-15(18),17-dien-10-yl]but-3-en-1-yl} (2S)-2-amino-3-methylbutanethioate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
581.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
581.23417633 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
581.23417633 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
223 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
942
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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
1
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 2019.01.04)
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)
Gene Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YBLKKAYDPCHCJG-IQGTVIFDSA-N
- 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
- 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
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.htmlTarget-based classification of drugshttp://www.genome.jp/kegg-bin/get_htext?br08310.keg
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- Open TargetsLICENSEDatasets generated by the Open Targets Platform are freely available for download.https://platform-docs.opentargets.org/licence
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 395075601https://pubchem.ncbi.nlm.nih.gov/substance/395075601
CONTENTS