T1117 - Moligand™ , Agonist of GPR55, CAS No.T614286, Agonist of GPR55

CAS: T614286 Cat. No.: T614286 PubChem CID: 57369426

GRADE & PURITY Moligand™

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

Room temperature

Specifications

Sinonimi

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

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of GPR55

Nomi e identificatori

• Sorrisi canonici: Clc1ccc(c(c1)Cl)n1nc(c(c1c1ccc(cc1)c1ccc(cc1)CCCNC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)N(C)C)N(C)C)C)C(=O)NN1CCCCC1
• 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)
• Isomeri 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
• PubChem CID: 57369426

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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)

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is T614286. InChIKey RNAPRXIZPJDYPH-UHFFFAOYSA-N.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.