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Cox-2-IN-6

PubChem CID
156587566
Structure
Cox-2-IN-6_small.png
Cox-2-IN-6_3D_Structure.png
Molecular Formula
Synonyms
  • COX-2-IN-6
  • 2756347-91-6
  • CHEMBL4862802
  • GTPL11689
  • EX-A8872
Molecular Weight
409.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2021-09-02
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cox-2-IN-6.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxypyridin-2-yl]oxy-2-methylpropan-2-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)

2.1.2 InChI

InChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.3 InChIKey

MIGCLPHEGAEITL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.4 SMILES

CCCOC1=NC(=C(C=C1CO)C2=CC=C(C=C2)S(=O)(=O)C)OCC(C)(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H27NO6S
Computed by PubChem 2.1 (PubChem release 2021.08.13)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
409.15590875 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
409.15590875 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
114 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
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
568
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.08.13)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 IUPHAR / BPS Guide to PHARMACOLOGY Target Classification

9.2 ChEMBL Target Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. 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
  2. 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
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    1-((5-(Hydroxymethyl)-3-(4-(methylsulfonyl)phenyl)-6-propoxypyridin-2-yl)oxy)-2-methylpropan-2-ol
    https://pharos.nih.gov/ligands/FWM8M7WA8NJP
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS