SR 1664 - ≥97%(HPLC) , CAS No.1338259-05-4

CAS: 1338259-05-4 Cat. No.: S286705 Molecular Weight: 547.6 PubChem CID: 53239854

GRADE & PURITY ≥97%(HPLC)

Synonyms

4'-[[2,3-Dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]-[1,1'-biphenyl]-2-carboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4'-[[2, 3-Dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]-[1, 1'-biphenyl]-2-carboxylic acid

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

Antidiabetic agent; binds to PPARγand potently inhibits Cdk5-mediated PPARγphosphorylation (IC50= 80 nM; Ki= 28.67 nM) without exhibiting PPARγagonist activity. Does not inhibit Cdk5-dependent phosphorylation of Rb. Reduces fasting insulin levels and impr

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.

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771111
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771111
• Canonical Smiles: CC1=C(N(C2=C1C=C(C=C2)C(=O)NC(C)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C
• IUPAC Name: 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
• InChIKey: IIJDFXNUWZTHIM-NRFANRHFSA-N
• INCHI: 1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1
• Isomeric SMILES: CC1=C(N(C2=C1C=C(C=C2)C(=O)N[C@@H](C)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C
• WGK Germany: 3
• PubChem CID: 53239854
• Molecular Weight: 547.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Biphenyls and derivatives 3-methylindoles N-alkylindoles Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic salts Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Indolecarboxamide derivative - 3-methylindole - N-alkylindole - 3-alkylindole - Benzoic acid or derivatives - Benzoic acid - Indole - Nitrobenzene - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Organic salt - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (2 Activities)

Discover Target: PPARG

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 54.76, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 54.76, Max Conc. mM: 100
• Molecular Weight: 547.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 547.211 Da
• Monoisotopic Mass: 547.211 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 922.000
• 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