GSK2256294 - Moligand™, ≥98% , Epoxide hydratase inhibitor, CAS No.1142090-23-0, Epoxide hydratase inhibitor

CAS: 1142090-23-0 Cat. No.: G610702 Molecular Weight: 447.46 PubChem CID: 59448236

GRADE & PURITY Moligand™, ≥98%

Synonyms

GSK-2256294A | GSK-2256294 | GSK2256294A|cis-N-((4-Cyano-2-(trifluoromethyl)phenyl)methyl)-3-((4-methyl-6-(methylamino)-1,3,5-triazin-2-yl)amino)cyclohexanecarboxamide

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

GSK2256294A (GSK 2256294) is a selective and orally active inhibitor of soluble epoxide hydrolase (sEH). GSK2256294A inhibits recombinant human sEH, rat sEH orthologs and murine sEH orthologs with IC50s of 27, 61 and 189 pM, respectively. GSK2256294A can be used for the research of chronic obstructive pulmonary disease (COPD) and cardiovascular disease

Specifications

Synonyms

GSK-2256294A | GSK-2256294 | GSK2256294A | cis-N-((4-Cyano-2-(trifluoromethyl)phenyl)methyl)-3-((4-methyl-6-(methylamino)-1, 3, 5-triazin-2-yl)amino)cyclohexanecarboxamide

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

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

Epoxide hydratase inhibitor

Purity

≥98%

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: CC1=NC(=NC(=N1)NC2CCCC(C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
• IUPAC Name: (1R,3S)-N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
• INCHI: 1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
• Isomeric SMILES: CC1=NC(=NC(=N1)N[C@H]2CCC[C@H](C2)C(=O)NCC3=C(C=C(C=C3)C#N)C(F)(F)F)NC
• PubChem CID: 59448236
• Molecular Weight: 447.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzonitriles 1,3,5-triazine-2,4-diamines Secondary alkylarylamines N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Trifluoromethylbenzene - 2,4-diamine-s-triazine - Benzonitrile - Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Monocyclic benzene moiety - 1,3,5-triazine - Benzenoid - Triazine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carbonitrile - Nitrile - Organoheterocyclic compound - Secondary amine - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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)

EPHX2 Tchem Bifunctional epoxide hydrolase 2 (9 Activities)

Discover Target: EPHX2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 45 mg/mL (100.57 mM)
• Molecular Weight: 447.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 447.199 Da
• Monoisotopic Mass: 447.199 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 682.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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