SEA0400 - Moligand™, ≥98% , CAS No.223104-29-8

CAS: 223104-29-8 Cat. No.: S125871 Molecular Weight: 371.38 PubChem CID: 644100

GRADE & PURITY Moligand™, ≥98%

Synonyms

GTPL4617 | 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline | J-690265 | SEA0400 | SEA-0400 | SEA 0400 | DTXSID00349269 | EX-A950 | FT-0700268 | 2-{4-[(2,5-Difluorobenzyl)oxy]phenoxy}-5-ethoxyaniline | AC-33129 | (SEA 0400 | HY-15515 | Q27088771

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

GTPL4617 | 2-[4-[(2, 5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline | J-690265 | SEA0400 | SEA-0400 | SEA 0400 | DTXSID00349269 | EX-A950 | FT-0700268 | 2-{4-[(2, 5-Difluorobenzyl)oxy]phenoxy}-5-ethoxyaniline | AC-33129 | (SEA 0400 | HY-15515 | Q27088771

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent Na+/Ca2+exchanger (NCX) inhibitor. Inhibits NCX activity in rat astrocytes, microglia and cultured neurons, canine cardiac sarcolemmal vesicles and rat cardiomyocytes (IC50values are 5 and 8.3, 33, 90 and 92 nM, respectively). Reduces infarct volu

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™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759761
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759761
• Canonical Smiles: CCOC1=CC(=C(C=C1)OC2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)F)N
• IUPAC Name: 2-[4-[(2,5-difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline
• InChIKey: YSUBLPUJDOWYDP-UHFFFAOYSA-N
• INCHI: 1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3
• Isomeric SMILES: CCOC1=CC(=C(C=C1)OC2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)F)N
• PubChem CID: 644100
• Molecular Weight: 371.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Aminophenyl ethers Phenoxy compounds Aniline and substituted anilines Fluorobenzenes Alkyl aryl ethers Aryl fluorides Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Aminophenyl ether - Phenoxy compound - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

CACNA1C Tclin Voltage-dependent L-type calcium channel subunit alpha-1C (1 Activities)

Discover Target: CACNA1C

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

CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

Discover Target: CACNA1C

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: 37.14, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 37.14, Max Conc. mM: 100
• Molecular Weight: 371.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 371.133 Da
• Monoisotopic Mass: 371.133 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 434.000
• 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