polmacoxib - Moligand™, ≥98% , Carbonic anhydrase II inhibitor, CAS No.301692-76-2, Carbonic anhydrase II inhibitor

CAS: 301692-76-2 Cat. No.: P612891 Formula: C₁₈H₁₆FNO₄S Molecular Weight: 361.39 PubChem CID: 9841854

GRADE & PURITY Moligand™, ≥98%

Synonyms

CG100649 | CG-100649 | CG 100649 | 4-[3-(3-fluorophenyl)-4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl]-benzenesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Polmacoxib is a first-in-class NSAID drug candidate, is a dual inhibitor of carbonic anhydrase (CA) and COX-2. Polmacoxib inhibits premalignant and malignant colorectal lesions in mouse models, partly through inhibiting tumor cell proliferation.

Specifications

Synonyms

CG100649 | CG-100649 | CG 100649 | 4-[3-(3-fluorophenyl)-4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl]-benzenesulfonamide

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Carbonic anhydrase II inhibitor

Purity

≥98%

Product Properties

• ALogP: 2.6

Names and Identifiers

• Pubchem Sid: 528771656
• Canonical Smiles: CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C
• IUPAC Name: 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
• InChIKey: IJWPAFMIFNSIGD-UHFFFAOYSA-N
• INCHI: 1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
• Isomeric SMILES: CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C
• PubChem CID: 9841854
• Molecular Weight: 361.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Furanones Aryl fluorides Vinylogous esters Aminosulfonyl compounds Cyclic ketones Oxacyclic compounds Organofluorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - 3-furanone - Benzenoid - Aryl fluoride - Organosulfonic acid amide - Dihydrofuran - Vinylogous ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ketone - Cyclic ketone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

Discover Target: PTGS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

Discover Target: PTGS2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO；H2O: Insoluble
• Molecular Weight: 361.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 361.078 Da
• Monoisotopic Mass: 361.078 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1