(S)-SNAP 5114 - Moligand™, ≥98%(HPLC) , Inhibitor of GAT2;Inhibitor of GAT3, CAS No.157604-55-2, Inhibitor of GAT2;Inhibitor of GAT3

CAS: 157604-55-2 Cat. No.: S286709 Formula: C₃₀H₃₅NO₆ Molecular Weight: 505.61 EC Number: 633-889-4 PubChem CID: 10458835

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

SCHEMBL18187570 | (S)-1-{2-[Tris-(4-methoxy-phenyl)-methoxy]-ethyl}-piperidine-3-carboxylic acid | AKOS024456666 | NCGC00025217-02 | HY-103504 | (S)-SNAP 5114 | BDBM50039246 | 3-Piperidinecarboxylic acid, 1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]-, (3S)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

(S)-SNAP5114 is a selective GABA transport inhibitor, with IC50 values of 5 μM and 21 μM for hGAT-3 and rGAT-2, respectively. (S)-SNAP5114 is an anticonvulsant drug.

Specifications

Synonyms

SCHEMBL18187570 | (S)-1-{2-[Tris-(4-methoxy-phenyl)-methoxy]-ethyl}-piperidine-3-carboxylic acid | AKOS024456666 | NCGC00025217-02 | HY-103504 | (S)-SNAP 5114 | BDBM50039246 | 3-Piperidinecarboxylic acid, 1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]-, (3S)-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

GABA transport inhibitor, showing selectivity for GAT-3 and GAT-2 (IC50values are 5, 21 and 388μM for hGAT-3, rGAT-2 and hGAT-1 respectively). Increases thalamic GABA levels and is an anticonvulsant following systemic administrationin vivo.

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 GAT2;Inhibitor of GAT3

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 528753417
• Canonical Smiles: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCCC(C4)C(=O)O
• IUPAC Name: (3S)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid
• InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
• INCHI: 1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1
• Isomeric SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O
• WGK Germany: 3
• PubChem CID: 10458835
• Molecular Weight: 505.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Piperidinecarboxylic acids Benzylethers Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenyl compound - Benzylether - Piperidinecarboxylic acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Piperidine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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)

SLC6A11 Tchem Sodium- and chloride-dependent GABA transporter 3 (0 Activities)

Discover Target: SLC6A11

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

SLC6A13 Tchem Sodium- and chloride-dependent GABA transporter 2 (1 Activities)

Discover Target: SLC6A13

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

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

SLC6A11 Tchem GABA transporter 3 (176 Activities)

Discover Target: SLC6A11

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

SLC6A12 Tchem Betaine transporter (274 Activities)

Discover Target: SLC6A12

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

Associated Targets(non-human)

Slc6a13 GABA transporter 2 (37 Activities)

Discover Target: Slc6a13

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

Mus musculus (284745 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: Solvent:ethanol, Max Conc. mg/mL: 25.28, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 50.56, Max Conc. mM: 100
• Molecular Weight: 505.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 505.246 Da
• Monoisotopic Mass: 505.246 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 620.000
• 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