(hydroxymethylphenyl)agomelatine - Moligand™ , Antagonist of MT 2 receptor, CAS No.H610888, Antagonist of MT 2 receptor

CAS: H610888 Cat. No.: H610888 PubChem CID: 9798456

GRADE & PURITY Moligand™

Synonyms

compound 21

Storage

Room temperature

Specifications

Synonyms

compound 21

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of MT 2 receptor

Names and Identifiers

• Canonical Smiles: COc1ccc2c(c1)c(CCNC(=O)C)cc(c2)c1cccc(c1)CO
• IUPAC Name: N-[2-[3-[3-(hydroxymethyl)phenyl]-7-methoxynaphthalen-1-yl]ethyl]acetamide
• InChIKey: BHDVJMSEODZSTD-UHFFFAOYSA-N
• INCHI: 1S/C22H23NO3/c1-15(25)23-9-8-19-12-20(17-5-3-4-16(10-17)14-24)11-18-6-7-21(26-2)13-22(18)19/h3-7,10-13,24H,8-9,14H2,1-2H3,(H,23,25)
• Isomeric SMILES: CC(=O)NCCC1=C2C=C(C=CC2=CC(=C1)C3=CC=CC(=C3)CO)OC
• PubChem CID: 9798456

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: N-acetyl-2-arylethylamines Benzyl alcohols Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenylnaphthalene - N-acetyl-2-arylethylamine - Anisole - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Alcohol - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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)

MTNR1B Tclin Melatonin receptor type 1B (3 Activities)

Discover Target: MTNR1B

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

MTNR1A Tclin Melatonin receptor 1A (2519 Activities)

Discover Target: MTNR1A

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

Associated Targets(non-human)

Melatonin receptor 1B (19 Activities)

Explore this target

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

Mechanisms of Action