KT-109 - Moligand™ , Inhibitor of αβ-Hydrolase 6;Inhibitor of Diacylglycerol lipase α;Inhibitor of Diacylglycerol lipase β, CAS No.1402612-55-8, Inhibitor of αβ-Hydrolase 6;Inhibitor of Diacylglycerol lipase α;Inhibitor of Diacylglycerol lipase β

CAS: 1402612-55-8 Cat. No.: K611360 Peso molecular: 422.52 Número EC: 110-028-6 PubChem CID: 53364540

GRADE & PURITY Moligand™

Synonyms

KT109

Storage

Room temperature

Specifications

Sinónimos

KT109

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of αβ-Hydrolase 6;Inhibitor of Diacylglycerol lipase α;Inhibitor of Diacylglycerol lipase β

Nombres e identificadores

• Sonrisas canónicas: C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
• IUPAC Name: (2-benzylpiperidin-1-yl)-[4-(4-phenylphenyl)triazol-1-yl]methanone
• InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
• INCHI: 1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2
• Isómeros SMILES: C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
• PubChem CID: 53364540
• Peso molecular: 422.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylpiperidines
• Alternative Parents: Biphenyls and derivatives Phenyl-1,2,3-triazoles Piperidinecarboxamides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylpiperidine - Biphenyl - Phenyltriazole - Phenyl-1,2,3-triazole - 1-piperidinecarboxamide - Piperidinecarboxamide - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine.
• 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

Objetivos asociados (humanos)

DAGLB Tchem Sn1-specific diacylglycerol lipase beta (2 Activities)

Discover Target: DAGLB

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

DAGLA Tchem Sn1-specific diacylglycerol lipase alpha (4 Activities)

Discover Target: DAGLA

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

ABHD6 Tchem Monoacylglycerol lipase ABHD6 (2 Activities)

Discover Target: ABHD6

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

DAGLA Tchem Sn1-specific diacylglycerol lipase alpha (416 Activities)

Discover Target: DAGLA

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

DAGLB Tchem Sn1-specific diacylglycerol lipase beta (17 Activities)

Discover Target: DAGLB

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 422.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 422.211 Da
• Monoisotopic Mass: 422.211 Da
• Topological Polar Surface Area: 51.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 592.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1