Sitagliptin phosphate monohydrate - ≥98% , Dipeptidyl peptidase IV inhibitor, CAS No.654671-77-9, Dipeptidyl peptidase IV inhibitor

CAS: 654671-77-9 Cat. No.: S129351 Peso molecular: 523.32 Número EC: 682-492-2 PubChem CID: 11591741

GRADE & PURITY ≥98%

Synonyms

BS164409 | SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET | 1,2,4-Triazolo(4,3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl)-5,6,7,8- tetrahydro-3-(trifluoromethyl)-, phosphate (1:1) monohydrate | Sitagliptin phosphate monohydrate | AC-193

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Sitagliptin phosphate monohydrate is a potent inhibitor of DPP-IV with IC50 of 19 nM in Caco-2 cell extracts.
A potent, active inhibitor of DPP-IV

Specifications

Sinónimos

BS164409 | SITAGLIPTIN PHOSPHATE COMPONENT OF JANUMET | 1, 2, 4-Triazolo(4, 3-a)pyrazine, 7-((3R)-3-amino-1-oxo-4-(2, 4, 5-trifluorophenyl)butyl)-5, 6, 7, 8- tetrahydro-3-(trifluoromethyl)-, phosphate (1:1) monohydrate | Sitagliptin phosphate monohydrate | AC-193

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Mecanismo de acción

Dipeptidyl peptidase IV inhibitor

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488197608
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197608
• Sonrisas canónicas: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
• IUPAC Name: (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid;hydrate
• InChIKey: GQPYTJVDPQTBQC-KLQYNRQASA-N
• INCHI: 1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1
• Isómeros SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
• PubChem CID: 11591741
• Peso molecular: 523.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Amphetamines and derivatives Triazolopyrazines Aralkylamines Fluorobenzenes Pyrazines Organic phosphoric acids and derivatives Aryl fluorides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Amphetamine or derivatives - Triazolopyrazine - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Organic phosphoric acid derivative - Pyrazine - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Carboxamide group - Organoheterocyclic compound - Azacycle - Organofluoride - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Amine - Organonitrogen compound - Alkyl halide - Organooxygen compound - Primary amine - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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 (no humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 100 mg/mL Water 41 mg/mL Ethanol <1 mg/mL
• Peso molecular: 523.320 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 4
• Exact Mass: 523.106 Da
• Monoisotopic Mass: 523.106 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 616.000
• 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: 3

XLogP3