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MK-5046 - ≥99%, high purity , CAS No.1022152-70-0, Agonist of BB 1 receptor;Agonist of BB 2 receptor;Agonist of BB 3 receptor
Basic Description
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™, ≥99%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of BB 1 receptor;Agonist of BB 2 receptor;Agonist of BB 3 receptor
Taxonomic Classification
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
UJINBEQCDMOAHM-SFHVURJKSA-N
Smiles
C1CC1(CC2=CN=C(N2)CC(C3=CC=C(C=C3)N4C=CC=N4)(C(F)(F)F)O)C(F)(F)F
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
Alternate CAS
1022152-70-0
MeSH Entry Terms
1,1,1-trifluoro-2-(4-(1H-pyrazol-1-yl)phenyl)-3-(4-((1-(trifluoromethyl)cyclopropyl)methyl)-1H-imidazol-2-yl)propan-2-ol;MK 5046;MK-5046;MK5046
Molecular Weight
444.37
Reaxy-Rn
28614776
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28614776&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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