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Gallium Ga-68-DOTA-fapi-04

PubChem CID
155907829
Structure
Gallium Ga-68-DOTA-fapi-04_small.png
Molecular Formula
Synonyms
  • 68Ga-Fapi-04
  • (68Ga)-DOTA-fapi-04
  • FAPI-04 Ga-68
  • DOTA-fapi-04 gallium Ga-68
  • Gallium-68-fapi-04
Molecular Weight
937.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-05-16
  • Modify:
    2025-01-18
Description
Gallium Ga 68-DOTA-FAPI-04 is a radioconjugate composed of FAPI-04, a quinoline-based fibroblast activation protein (FAP)-targeted tracer belonging to the group of FAP inhibitors (FAPi), conjugated, through the macrocyclic chelator 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA), to the radioisotope gallium Ga 68, with potential use as a tracer for FAP-expressing cancer-associated fibroblasts (CAFs) during positron emission tomography/computed tomography (PET/CT). Upon administration of gallium Ga 68-DOTA-FAPI-04, the FAPI-04 moiety targets and binds to FAP-expressing CAFs. Upon binding, FAP-expressing cells can be detected during PET/CT imaging. FAP, a cell surface protein, is overexpressed on CAFs in the tumor microenvironment (TME).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Gallium Ga-68-DOTA-fapi-04.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, MMFF94s unsupported element, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C40H54F2N10O10.Ga/c41-40(42)21-29(22-43)52(28-40)34(53)23-45-39(61)31-4-5-44-33-3-2-30(20-32(31)33)62-19-1-6-46-15-17-51(18-16-46)35(54)24-47-7-9-48(25-36(55)56)11-13-50(27-38(59)60)14-12-49(10-8-47)26-37(57)58;/h2-5,20,29H,1,6-19,21,23-28H2,(H,45,61)(H,55,56)(H,57,58)(H,59,60);/q;+3/p-3/t29-;/m0./s1/i;1-2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

BCIZYKIPRCQROA-JNFNWKLASA-K
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1CN(CCN1CCCOC2=CC3=C(C=CN=C3C=C2)C(=O)NCC(=O)N4CC(C[C@H]4C#N)(F)F)C(=O)CN5CCN(CCN(CCN(CC5)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[68Ga+3]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C40H51F2GaN10O10
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2374784-95-7

2.3.2 UNII

2.3.3 NCI Thesaurus Code

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 68Ga-FAPI
  • 68Ga-FAPI-04
  • FAPI-04

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
937.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
937.30375 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
937.30375 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
252 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1570
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Drug and Medication Information

6.1 Clinical Trials

6.1.1 ClinicalTrials.gov

7 Literature

7.1 NLM Curated PubMed Citations

8 Classification

8.1 MeSH Tree

8.2 NCI Thesaurus Tree

8.3 ChemIDplus

8.4 PFAS and Fluorinated Organic Compounds in PubChem

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. 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
  3. 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
  4. 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
  5. PubChem
  6. 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
CONTENTS