Tocrifluor T1117 - Moligand™, ≥95%(HPLC) , Agonist of GPR55, CAS No.1186195-59-4, Agonist of GPR55

CAS: 1186195-59-4 Cat. No.: T287844 Molecular Weight: 974.97 PubChem CID: 57369426

GRADE & PURITY Moligand™, ≥95%(HPLC)

Synonyms

5-(4'-(3-(3',6'-Bis(dimethylamino)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamido)propyl)-[1,1'-biphenyl]-4-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide | Q27088910 | AKOS024457156 | 1186195-59-4 | Tocrifluor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-(4'-(3-(3', 6'-Bis(dimethylamino)-3-oxo-3H-spiro[isobenzofuran-1, 9'-xanthene]-5-carboxamido)propyl)-[1, 1'-biphenyl]-4-yl)-1-(2, 4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide | Q27088910 | AKOS024457156 | 1186195-59-4 | Tocrifluor

Specifications & Purity

Moligand™, ≥95%(HPLC)

Biochemical and Physiological Mechanisms

Fluorescent form ofAM 251. AM 251 conjugated with 5-carboxytetramethylrhodamine (5-TAMRA) that fluoresces at 543 nm excitation (590 nm emission). Displays GPR55 binding activity.View more information regardingTocrifluor T1117.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of GPR55

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5=CC=C(C=C5)CCCNC(=O)C6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)N(C)C)OC1=C8C=CC(=C1)N(C)C)OC7=O
• IUPAC Name: 5-[4-[4-[3-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]propyl]phenyl]phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
• InChIKey: RNAPRXIZPJDYPH-UHFFFAOYSA-N
• INCHI: 1S/C56H53Cl2N7O5/c1-34-51(54(67)61-64-28-7-6-8-29-64)60-65(48-26-20-40(57)31-47(48)58)52(34)38-17-15-37(16-18-38)36-13-11-35(12-14-36)10-9-27-59-53(66)39-19-23-44-43(30-39)55(68)70-56(44)45-24-21-41(62(2)3)32-49(45)69-50-33-42(63(4)5)22-25-46(50)56/h11-26,30-33H,6-10,27-29H2,1-5H3,(H,59,66)(H,61,67)
• Isomeric SMILES: CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5=CC=C(C=C5)CCCNC(=O)C6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)N(C)C)OC1=C8C=CC(=C1)N(C)C)OC7=O
• Alternate CAS: 1186195-59-4
• PubChem CID: 57369426
• Molecular Weight: 974.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans
• Direct Parent: Xanthenes
• Alternative Parents: Biphenyls and derivatives Diarylethers Phenylpyrazoles Phthalides Benzofuranones Isobenzofurans Dialkylarylamines Dichlorobenzenes Pyrazole-5-carboxamides Piperidines Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Carboxylic acid hydrazides Secondary carboxylic acid amides Lactones Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthene - Biphenyl - Diaryl ether - Phenylpyrazole - Phthalide - Isobenzofuranone - Benzofuranone - Isocoumaran - Isobenzofuran - Pyrazole-5-carboxamide - Dialkylarylamine - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Piperidine - Aryl halide - Pyrazole - Heteroaromatic compound - Azole - Carboxylic acid ester - Carboxylic acid hydrazide - Lactone - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
• 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)

GPR55 Tclin G-protein coupled receptor 55 (0 Activities)

Discover Target: GPR55

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 9.75, Max Conc. mM: 10
• Molecular Weight: 975.000 g/mol
• XLogP3: 11.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 973.349 Da
• Monoisotopic Mass: 973.349 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 70
• Formal Charge: 0
• Complexity: 1760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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