iclepertin - Moligand™, ≥97% , Inhibitor of GlyT1, CAS No.1421936-85-7, Inhibitor of GlyT1

CAS: 1421936-85-7 Cat. No.: I610932 Molecular Weight: 512.42 EC Number: 812-974-1 PubChem CID: 155259577

GRADE & PURITY Moligand™, ≥97%

Synonyms

1421936-85-7 | GLXC-25863 | [5-(Methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]methanone | SCHEMBL22621289 | MS-29509 | (1R,5R)-3-(5-methanesulfonyl-2-{[(2R)-1,1,1-tr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Iclepertin is a potent, selective and orally active glycine transporter 1 (GlyT1) inhibitor. Iclepertin is inactive against GlyT2. Iclepertin can be used for Alzheimer disease and schizophrenia research

Specifications

Synonyms

1421936-85-7 | GLXC-25863 | [5-(Methylsulfonyl)-2-[(1R)-2, 2, 2-trifluoro-1-methylethoxy]phenyl][(1R, 5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]methanone | SCHEMBL22621289 | MS-29509 | (1R, 5R)-3-(5-methanesulfonyl-2-{[(2R)-1, 1, 1-tr

Specifications & Purity

Moligand™, ≥97%

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 GlyT1

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[C@H](C(F)(F)F)Oc1c(cc(cc1)S(=O)(=O)C)C(=O)N1C[C@@H]2C[C@@]2(C1)c1noc(c1)C(F)(F)F
• InChIKey: MYHDQTVHHMSLEF-DDBGAENHSA-N
• INCHI: 1S/C20H18F6N2O5S/c1-10(19(21,22)23)32-14-4-3-12(34(2,30)31)5-13(14)17(29)28-8-11-7-18(11,9-28)15-6-16(33-27-15)20(24,25)26/h3-6,10-11H,7-9H2,1-2H3/t10-,11+,18+/m1/s1
• Isomeric SMILES: C[C@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2C[C@@H]3C[C@@]3(C2)C4=NOC(=C4)C(F)(F)F
• PubChem CID: 155259577
• Molecular Weight: 512.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Benzamides Benzenesulfonyl compounds 3-cyclopropylisoxazoles Benzoyl derivatives N-acylpyrrolidines Phenol ethers Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Sulfones Tertiary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - N-acylpyrrolidine - Phenol ether - Benzoyl - Phenoxy compound - 3-cyclopropylisoxazole - Cyclopropylisoxazole - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Isoxazole - Tertiary carboxylic acid amide - Sulfonyl - Sulfone - Heteroaromatic compound - Pyrrolidine - Azole - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Alkyl halide - Organosulfur compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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)

SLC6A9 Tchem Sodium- and chloride-dependent glycine transporter 1 (0 Activities)

Discover Target: SLC6A9

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

Chemical and Physical Properties

• Molecular Weight: 512.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 512.084 Da
• Monoisotopic Mass: 512.084 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 907.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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