Org 24598 - Moligand™, ≥98%(HPLC) , Inhibitor of GlyT1, CAS No.372198-97-5, Inhibitor of GlyT1

CAS: 372198-97-5 Cat. No.: O287216 Molecular Weight: 367.36

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-Methyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-glycine

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

N-Methyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-glycine

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective inhibitor of the glial glycine transporter GlyT1b (IC50= 6.9 nM). Displays negligible activity at GlyT-2, adrenoreceptors, dopamine, 5HT receptors and noradrenaline, dopamine, 5HT and GABA transporters (pIC50< 4).

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of GlyT1

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763549
• Canonical Smiles: CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)CC(=O)O
• IUPAC Name: 2-[methyl-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetic acid
• InChIKey: KZWQAWBTWNPFPW-QGZVFWFLSA-N
• INCHI: 1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)/t17-/m1/s1
• Isomeric SMILES: CN(CC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)CC(=O)O
• Molecular Weight: 367.36
• Reaxy-Rn: 8931337
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8931337&ln=

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Amine - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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)

SLC6A9 Tchem Sodium- and chloride-dependent glycine transporter 1 (2 Activities)

Discover Target: SLC6A9

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

ARSA Tbio Cerebroside-sulfatase (655 Activities)

Discover Target: ARSA

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Associated Targets(non-human)

Slc6a9 Glycine transporter 1 (255 Activities)

Discover Target: Slc6a9

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

pfk 6-phospho-1-fructokinase (7870 Activities)

Discover Target: pfk

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 1.84, Max Conc. mM: 5 with gentle warming; Solvent:DMSO, Max Conc. mg/mL: 36.74, Max Conc. mM: 100
• Molecular Weight: 367.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 367.14 Da
• Monoisotopic Mass: 367.14 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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