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 Molecular Weight: 422.52 EC Number: 110-028-6 PubChem CID: 53364540

GRADE & PURITY Moligand™

Synonyms

KT109

Storage

Room temperature

Specifications

Synonyms

KT109

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

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

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 422.52

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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