PF 04885614 - Moligand™, ≥98%(HPLC) , Inhibitor of K v11.1;Inhibitor of Na v1.6;Inhibitor of Na v1.8, CAS No.1480833-70-2, Inhibitor of K v11.1;Inhibitor of Na v1.6;Inhibitor of Na v1.8

CAS: 1480833-70-2 Cat. No.: P288823 Molecular Weight: 285.26 PubChem CID: 65459349

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

1-Methyl-[1-[4-(4-trifluoromethoxy)phenyl]-imidazol-2-yl]-ethanamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Methyl-[1-[4-(4-trifluoromethoxy)phenyl]-imidazol-2-yl]-ethanamine

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent NaV1.8 inhibitor (IC50= 53 nM for human NaV1.8 channel). Exhibits selectivity for hNaV1.8 over hNaV1.6, hNaV1.7, hNaV1.1, hNaV1.2 and hNaV1.5 (IC50values are 4.2, 7.0, 11, 16 and 27μM respectively). PF-04885614 is an effective NaV1.8 inhibitor, ple

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

Inhibitor of K v11.1;Inhibitor of Na v1.6;Inhibitor of Na v1.8

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771818
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771818
• Canonical Smiles: CC(C)(C1=NC=C(N1)C2=CC=C(C=C2)OC(F)(F)F)N
• IUPAC Name: 2-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]propan-2-amine
• InChIKey: AGORGFNWYAUYSU-UHFFFAOYSA-N
• INCHI: 1S/C13H14F3N3O/c1-12(2,17)11-18-7-10(19-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,17H2,1-2H3,(H,18,19)
• Isomeric SMILES: CC(C)(C1=NC=C(N1)C2=CC=C(C=C2)OC(F)(F)F)N
• PubChem CID: 65459349
• Molecular Weight: 285.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Phenoxy compound - Phenol ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Primary amine - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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)

SCN10A Tclin Sodium channel protein type 10 subunit alpha (1 Activities)

Discover Target: SCN10A

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

SCN9A Tclin Sodium channel protein type 9 subunit alpha (1 Activities)

Discover Target: SCN9A

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

SCN8A Tclin Sodium channel protein type 8 subunit alpha (1 Activities)

Discover Target: SCN8A

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

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

SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)

Discover Target: SCN1A

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

Discover Target: SCN5A

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

Liver (3974 Activities)

Explore this target

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

Associated Targets(non-human)

Scn2a Sodium channel protein type II alpha subunit (191 Activities)

Discover Target: Scn2a

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

Scn9a Sodium channel protein type IX alpha subunit (69 Activities)

Discover Target: Scn9a

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

Scn8a Sodium channel protein type VIII alpha subunit (53 Activities)

Discover Target: Scn8a

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

Scn10a Sodium channel protein type X alpha subunit (425 Activities)

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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: Solvent:DMSO, Max Conc. mg/mL: 28.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 28.53, Max Conc. mM: 100
• Molecular Weight: 285.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 285.109 Da
• Monoisotopic Mass: 285.109 Da
• Topological Polar Surface Area: 63.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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