LY3502970 - Moligand™ , Agonist of GLP-1 receptor, CAS No.L611660, Agonist of GLP-1 receptor

CAS: L611660 Cat. No.: L611660 PubChem CID: 137319706

GRADE & PURITY Moligand™

Synonyms

3-[(1S,2S)-1-({2-(4-fluoro-3,5-dimethylphenyl)-3-({3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}carbonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]-1H-indol-1-yl}-2-methylcycl

Storage

Room temperature

Specifications

Sinónimos

3-[(1S, 2S)-1-({2-(4-fluoro-3, 5-dimethylphenyl)-3-({3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2, 3-dihydro-1H-imidazol-1-yl]-4-methyl-2, 4, 6, 7-tetrahydro-5H-pyrazolo[4, 3-c]pyridin-5-yl}carbonyl)-5-[(4S)-2, 2-dimethyloxan-4-yl]-1H-indol-1-yl}-2-methylcycl

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of GLP-1 receptor

Nombres e identificadores

• Sonrisas canónicas: C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c2c(cc(cc2)[C@H]2CCOC(C2)(C)C)cc1C(=O)N1CCc2nn(c(c2[C@@H]1C)n1ccn(c1=O)c1c(c2c(cc1)n(nc2)C)F)c1cc(c(c(c1)C)F)C
• IUPAC Name: 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• InChIKey: USUWIEBBBWHKNI-KHIFEHGGSA-N
• INCHI: 1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1
• Isómeros SMILES: C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)N6CCC7=NN(C(=C7[C@@H]6C)N8C=CN(C8=O)C9=C(C1=C(C=C9)N(N=C1)C)F)C1=CC(=C(C(=C1)C)F)C
• PubChem CID: 137319706

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Phenylpyrazoles N-alkylindoles Indoles Indazoles m-Xylenes Pyrrole carboxamides 2-heteroaryl carboxamides Fluorobenzenes Substituted pyrroles Oxanes N-substituted imidazoles Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds 1,2,4-oxadiazoles Ureas Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Phenylpyrazole - N-alkylindole - Indole - Indazole - Benzopyrazole - 2-heteroaryl carboxamide - M-xylene - Xylene - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Halobenzene - Fluorobenzene - Benzenoid - Substituted pyrrole - Oxane - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Oxadiazole - Imidazole - Azole - 1,2,4-oxadiazole - Urea - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

Objetivos asociados (humanos)

GLP1R Tclin Glucagon-like peptide 1 receptor (0 Activities)

Discover Target: GLP1R

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 883.000 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 882.378 Da
• Monoisotopic Mass: 882.378 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1950.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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