LY 345899 - Moligand™,≥98% , CAS No.10538-99-5

CAS: 10538-99-5 Cat. No.: L647218 Peso molecular: 471.42

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2S)-2-(4-(3-Amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(2S)-2-(4-(3-Amino-1, 9-dioxo-1, 2, 5, 6, 6a, 7-hexahydroimidazo[1, 5-f]pteridin-8(9H)-yl)benzamido)pentanedioic acid

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

LY 345899 is a Folate analog and is a methylene tetrahydrofolate dehydrogenase ( MTHFD1 ; DC301 ) and MTHFD2 inbhibitor with IC 50 values of 96 nM and 663 nM, respectively and a K i of 18 nM for MTHFD1.

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.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C2CN(C(=O)N2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
• IUPAC Name: (2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
• InChIKey: JSNFRYBHBVDHSG-KIYNQFGBSA-N
• INCHI: 1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11?,12-/m0/s1
• Términos de entrada MeSH: 5,6,7,8-tetrahydro-N(5),N(10)-carbonylfolic acid;LY 354899;LY-354899
• Peso molecular: 471.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Tetrahydropteroic acids and derivatives
          • Level6 Tetrahydrofolic acids and derivatives
            • Level7 Tetrahydrofolic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Tetrahydropteroic acids and derivatives - Tetrahydrofolic acids and derivatives
• Direct Parent: Tetrahydrofolic acids
• Alternative Parents: Glutamic acid and derivatives N-acyl-alpha amino acids Hippuric acids Phenylimidazolidines Imidazopyrazines Benzoyl derivatives Pyrimidones Aminopyrimidines and derivatives Imidazolidinones Dicarboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Amino acids Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Primary amines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydrofolic acid - Glutamic acid or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hippuric acid - Hippuric acid or derivatives - Phenylimidazolidine - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Imidazopyrazine - Benzoyl - Pyrimidone - Aminopyrimidine - Dicarboxylic acid or derivatives - Pyrimidine - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Heteroaromatic compound - Imidazolidine - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxamide group - Urea - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 125 mg/mL (265.16 mM; Need ultrasonic)
• Peso molecular: 471.400 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 471.15 Da
• Monoisotopic Mass: 471.15 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 986.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1