RO5166017 - Moligand™ , Agonist of TA 1 receptor, CAS No.1048346-74-2, Agonist of TA 1 receptor

CAS: 1048346-74-2 Cat. No.: R613252 Summenformel: C₁₂H₁₇N₃O Molekulargewicht: 219.28 PubChem CID: 25016538

GRADE & PURITY Moligand™

Synonyms

BDBM50158431 | UNII-YK98JFQ52U | AS-43509 | RO5166017 | RO-5166017 | GTPL5862 | MFCD22493512 | 4-Oxazolemethanamine, 2-amino-N-ethyl-4,5-dihydro-N-phenyl-, (4S)- | Q7277303 | (S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine | (4S)-4-[(N-et

Storage

Room temperature

Specifications

Synonyme

BDBM50158431 | UNII-YK98JFQ52U | AS-43509 | RO5166017 | RO-5166017 | GTPL5862 | MFCD22493512 | 4-Oxazolemethanamine, 2-amino-N-ethyl-4,5-dihydro-N-phenyl-, (4S)- | Q7277303 | (S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine | (4S)-4-[(N-et

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Agonist of TA 1 receptor

Namen und Kennungen

• Kanonisches Lächeln: CCN(CC1COC(=N1)N)C2=CC=CC=C2
• IUPAC Name: (4S)-4-[(N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
• InChIKey: PPONHQQJLWPUPH-JTQLQIEISA-N
• INCHI: 1S/C12H17N3O/c1-2-15(11-6-4-3-5-7-11)8-10-9-16-12(13)14-10/h3-7,10H,2,8-9H2,1H3,(H2,13,14)/t10-/m0/s1
• Isomere SMILES: CCN(C[C@H]1COC(=N1)N)C2=CC=CC=C2
• PubChem CID: 25016538
• Molekulargewicht: 219.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Amines
        • Ebene5 Tertiary amines
          • Ebene6 Tertiary alkylarylamines
            • Ebene7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Oxazolines Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Oxazoline - Isourea - Oxacycle - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Zugehörige Ziele (menschlich)

TAAR1 Tclin Trace amine-associated receptor 1 (7 Activities)

Discover Target: TAAR1

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 219.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.137 Da
• Monoisotopic Mass: 219.137 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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