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

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)

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

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

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
    • Class Azoles
      • Subclass Pyrazoles

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

Associated Targets(Human)

BRS3 Tchem Bombesin receptor subtype-3 (6 Activities)

Discover Target: BRS3

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

GRPR Tchem Gastrin-releasing peptide receptor (1 Activities)

Discover Target: GRPR

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

NMBR Tchem Neuromedin-B receptor (1 Activities)

Discover Target: NMBR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

BRS3 Tchem Bombesin receptor subtype-3 (700 Activities)

Discover Target: BRS3

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

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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