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Nedocromil Calcium

PubChem CID
68731
Structure
Nedocromil Calcium_small.png
Nedocromil Calcium_3D_Structure.png
Molecular Formula
Synonyms
  • Nedocromil calcium
  • 101626-68-0
  • FPL 59002KC
  • Nedocromil calcium [USAN]
  • UNII-0983W479HH
Molecular Weight
409.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18
Description
Nedocromil calcium is an organic calcium salt. It contains a nedocromil(2-).
Nedocromil Calcium is the calcium salt form of nedocromil, a pyranoquinolone derivative with anti-inflammatory properties. Nedocromil inhibits the activation and release of inflammatory mediators (leukotrienes, histamine and prostaglandins) from a variety of cells involved in hypersensitivity reactions, including mast cells, eosinophils, neutrophils, macrophages, monocytes and platelets. As a result, nedocromil sodium inhibits both immediate and late bronchoconstriction, decreases bronchial hyperresponsiveness and inhibits recruitment of other inflammatory cells into the airway epithelium.
A pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with ASTHMA, including EOSINOPHILS; NEUTROPHILS; MACROPHAGES; MAST CELLS; MONOCYTES; AND PLATELETS.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nedocromil Calcium.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H17NO7.Ca/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11;/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26);/q;+2/p-2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FGUNXXYEYHFDNX-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)[O-])C(=O)C=C(N2CC)C(=O)[O-].[Ca+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H15CaNO7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

101626-68-0

2.3.3 UNII

2.3.4 ChEBI ID

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 KEGG ID

2.3.8 NCI Thesaurus Code

2.3.9 Nikkaji Number

2.3.10 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid
  • Alocril
  • Brionil
  • Calcium, Nedocromil
  • Cetimil
  • FPL 59002
  • FPL-59002
  • FPL59002
  • Halamid
  • Irtan
  • Nedocromil
  • Nedocromil Calcium
  • Nedocromil Sodium
  • Nedocromil, Calcium Salt (1:1)
  • Nedocromil, Disodium Salt
  • Nedocromil, Disodium salt, Hydrate
  • Rapitil
  • Sodium, Nedocromil
  • Tilad
  • Tilade
  • Tilaire
  • Tilavist

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
409.0474427 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
409.0474427 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
127 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
742
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
0
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)

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 MeSH Pharmacological Classification

Anti-Asthmatic Agents
Drugs that are used to treat asthma. (See all compounds classified as Anti-Asthmatic Agents.)
Mast Cell Stabilizers
Compounds that prevent the release of inflammatory mediators from MAST CELLS. (See all compounds classified as Mast Cell Stabilizers.)
Anti-Allergic Agents
Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475) (See all compounds classified as Anti-Allergic Agents.)
Anti-Inflammatory Agents
Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 MeSH Tree

9.2 NCI Thesaurus Tree

9.3 ChEBI Ontology

9.4 KEGG: ATC

9.5 KEGG: Drug Groups

9.6 ChemIDplus

9.7 EPA DSSTox Classification

9.8 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEBI
  2. 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
  3. 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
  4. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  5. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
    Anatomical Therapeutic Chemical (ATC) classification
    http://www.genome.jp/kegg-bin/get_htext?br08303.keg
  9. Wikidata
  10. 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
  11. PubChem
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS