S20928 - Moligand™ , Antagonist of MT 1 receptor;Antagonist of MT 2 receptor, CAS No.152302-33-5, Antagonist of MT 1 receptor;Antagonist of MT 2 receptor

CAS: 152302-33-5 Cat. No.: S613360 PubChem CID: 127856

GRADE & PURITY Moligand™

Synonyms

N-[2-(1-naphthyl)ethyl]cyclobutanecarboxamide | Cyclobutanecarboxamide, N-(2-(1-naphthalenyl)ethyl)- | N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide | EN300-18418908 | BDBM50472535 | S 20928 | n-[2-naphth-1-yl-ethyl]-cyclobutyl carboxamide | L000529 |

Storage

Room temperature

Specifications

Sinónimos

N-[2-(1-naphthyl)ethyl]cyclobutanecarboxamide | Cyclobutanecarboxamide, N-(2-(1-naphthalenyl)ethyl)- | N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide | EN300-18418908 | BDBM50472535 | S 20928 | n-[2-naphth-1-yl-ethyl]-cyclobutyl carboxamide | L000529 |

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Antagonist of MT 1 receptor;Antagonist of MT 2 receptor

Nomes e identificadores

• Sorrisos canónicos: O=C(C1CCC1)NCCc1cccc2c1cccc2
• IUPAC Name: N-(2-naphthalen-1-ylethyl)cyclobutanecarboxamide
• InChIKey: GLXSBZGTGMPDKH-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)
• SMILES isoméricas: C1CC(C1)C(=O)NCCC2=CC=CC3=CC=CC=C32
• PubChem CID: 127856

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Alvos associados (humanos)

MTNR1A Tclin Melatonin receptor type 1A (0 Activities)

Discover Target: MTNR1A

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

MTNR1B Tclin Melatonin receptor type 1B (0 Activities)

Discover Target: MTNR1B

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

MTNR1A Tclin Melatonin receptor (989 Activities)

Discover Target: MTNR1A

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 253.340 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 253.147 Da
• Monoisotopic Mass: 253.147 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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