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Survodutide

PubChem CID
168429725
Structure
Survodutide_small.png
Molecular Formula
Synonyms
  • Survodutide
  • 2805997-46-8
  • GTPL13383
  • EX-A7878
  • BI456906
Molecular Weight
4232 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-07-20
  • Modify:
    2025-01-18
Description
Survodutide is under investigation in clinical trial NCT06077864 (A Study to Test the Effect of Survodutide (BI 456906) on Cardiovascular Safety in People With Overweight or Obesity (SYNCHRONIZE™ - CVOT)).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Survodutide.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

18-[[4-[[2-[[(2R)-1-[[2-[[(2R)-1-[[2-[[2-[[(5R)-5-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[1-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]cyclobutanecarbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C192H289N47O61/c1-12-103(6)157(186(295)221-122(170(279)227-134(83-113-88-203-119-48-34-33-47-117(113)119)177(286)223-128(77-101(2)3)173(282)219-126(66-70-153(261)262)172(281)232-140(97-242)183(292)210-104(7)160(197)269)51-37-40-75-201-146(252)90-205-147(253)91-206-165(274)138(95-240)215-149(255)93-208-166(275)139(96-241)214-148(254)92-204-144(250)68-64-127(189(298)299)213-145(251)53-31-23-21-19-17-15-13-14-16-18-20-22-24-32-54-151(257)258)237-181(290)132(79-109-43-27-25-28-44-109)226-179(288)136(86-155(265)266)228-168(277)120(49-35-38-73-193)216-162(271)106(9)211-161(270)105(8)212-167(276)123(52-41-76-202-191(198)199)217-171(280)125(65-69-152(259)260)220-178(287)135(85-154(263)264)229-174(283)129(78-102(4)5)222-175(284)130(81-111-55-59-115(247)60-56-111)224-169(278)121(50-36-39-74-194)218-184(293)141(98-243)233-176(285)131(82-112-57-61-116(248)62-58-112)225-180(289)137(87-156(267)268)230-185(294)142(99-244)234-188(297)159(108(11)246)238-182(291)133(80-110-45-29-26-30-46-110)231-187(296)158(107(10)245)236-150(256)94-207-164(273)124(63-67-143(196)249)235-190(300)192(71-42-72-192)239-163(272)118(195)84-114-89-200-100-209-114/h25-30,33-34,43-48,55-62,88-89,100-108,118,120-142,157-159,203,240-248H,12-24,31-32,35-42,49-54,63-87,90-99,193-195H2,1-11H3,(H2,196,249)(H2,197,269)(H,200,209)(H,201,252)(H,204,250)(H,205,253)(H,206,274)(H,207,273)(H,208,275)(H,210,292)(H,211,270)(H,212,276)(H,213,251)(H,214,254)(H,215,255)(H,216,271)(H,217,280)(H,218,293)(H,219,282)(H,220,287)(H,221,295)(H,222,284)(H,223,286)(H,224,278)(H,225,289)(H,226,288)(H,227,279)(H,228,277)(H,229,283)(H,230,294)(H,231,296)(H,232,281)(H,233,285)(H,234,297)(H,235,300)(H,236,256)(H,237,290)(H,238,291)(H,239,272)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,298,299)(H4,198,199,202)/t103-,104+,105-,106-,107+,108+,118-,120-,121-,122+,123-,124-,125-,126+,127?,128+,129-,130+,131-,132-,133-,134+,135-,136-,137-,138+,139+,140+,141-,142-,157-,158-,159-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

MEDXQFAHWBMVIM-YIUAJOCSSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC[C@H](C)[C@@H](C(=O)N[C@H](CCCCNC(=O)CNC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CO)NC(=O)CNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C7(CCC7)NC(=O)[C@H](CC8=CNC=N8)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C192H289N47O61
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

2805997-46-8

3.3.2 DrugBank ID

3.3.3 NCI Thesaurus Code

3.3.4 Wikidata

3.3.5 Wikipedia

3.4 Synonyms

3.4.1 MeSH Entry Terms

BI 456906

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
4232 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-14.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
62
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
66
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
149
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
4231.1024139 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
4229.0957042 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
1760 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
300
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
10100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
32
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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)

6 Chemical Vendors

7 Drug and Medication Information

7.1 Clinical Trials

7.1.1 ClinicalTrials.gov

7.1.2 EU Clinical Trials Register

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

8.5 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 WIPO PATENTSCOPE

10 Interactions and Pathways

10.1 Chemical-Target Interactions

11 Classification

11.1 MeSH Tree

11.2 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

11.3 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. ClinicalTrials.gov
    LICENSE
    The 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
  2. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
  3. EU Clinical Trials Register
  4. IUPHAR/BPS Guide to PHARMACOLOGY
    LICENSE
    The Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)
    https://www.guidetopharmacology.org/about.jsp#license
    Guide to Pharmacology Target Classification
    https://www.guidetopharmacology.org/targets.jsp
  5. 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
  6. Wikidata
  7. Wikipedia
  8. PubChem
  9. Medical Subject Headings (MeSH)
    LICENSE
    Works 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.html
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS