MK-5046 - Moligand™ , Agonist of BB 1 receptor;Agonist of BB 2 receptor;Agonist of BB 3 receptor, CAS No.M611916, Agonist of BB 1 receptor;Agonist of BB 2 receptor;Agonist of BB 3 receptor

CAS: M611916 Cat. No.: M611916 PubChem CID: 49871766

GRADE & PURITY Moligand™

Synonyms

MK5046 Peak 1 | (2S)-1,1,1-trifluoro-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1H-imidazol-2-yl]propan-2-ol | BCP23816 | HY-14342 | QHZ72H8F6P | 1H-Imidazole-2-ethanol, alpha-(4-(1H-pyrazol-1-yl)phenyl)-alpha-(trifluoromethyl)

Storage

Room temperature

Specifications

Sinonimi

MK5046 Peak 1 | (2S)-1,1,1-trifluoro-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1H-imidazol-2-yl]propan-2-ol | BCP23816 | HY-14342 | QHZ72H8F6P | 1H-Imidazole-2-ethanol, alpha-(4-(1H-pyrazol-1-yl)phenyl)-alpha-(trifluoromethyl)

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of BB 1 receptor;Agonist of BB 2 receptor;Agonist of BB 3 receptor

Nomi e identificatori

• Sorrisi canonici: FC([C@@](c1ccc(cc1)n1cccn1)(Cc1ncc([nH]1)CC1(CC1)C(F)(F)F)O)(F)F
• IUPAC Name: (2S)-1,1,1-trifluoro-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1H-imidazol-2-yl]propan-2-ol
• InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
• INCHI: 1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)/t18-/m0/s1
• Isomeri SMILES: C1CC1(CC2=CN=C(N2)C[C@](C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F
• PubChem CID: 49871766

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzene and substituted derivatives Tertiary alcohols Imidazoles Heteroaromatic compounds Fluorohydrins Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Imidazole - Heteroaromatic compound - Tertiary alcohol - Fluorohydrin - Halohydrin - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alcohol - Organic nitrogen compound - Alkyl halide - Aromatic alcohol - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 444.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 444.138 Da
• Monoisotopic Mass: 444.138 Da
• Topological Polar Surface Area: 66.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 632.000
• 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