Nolatrexed dihydrochloride(AG 337) - Moligand™,≥98% , CAS No.152946-68-4

CAS: 152946-68-4 Cat. No.: N338908 Peso molecular: 357.26 Número EC: 680-267-3 PubChem CID: 135409535

GRADE & PURITY Moligand™, ≥98%

Synonyms

4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride | Nolatrexed dihydrochloride | 2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1H-quinazolin-4-one; hydrochloride | J-008964 | (R)-3-amino-2-methyl-Propanoic acid | 2-amino-6-methyl-5-p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Nolatrexed dihydrochloride (AG 337) is a non-competitive lipophilic inhibitor of thymidylate synthase with a Ki of 11 nM for human thymidylate synthase. Nolatrexed dihydrochloride interacts at the folate cofactor binding site of the enzyme. Nolatrexed dihydrochloride increases sulfotransferases. Nolatrexed dihydrochloride induces cell cycle arrest in S phase of cancer cells. Nolatrexed dihydrochloride exhibits anticancer activity against cervical cancer.

Specifications

Sinónimos

4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride | Nolatrexed dihydrochloride | 2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-1H-quinazolin-4-one; hydrochloride | J-008964 | (R)-3-amino-2-methyl-Propanoic acid | 2-amino-6-methyl-5-p

Especificaciones y pureza

Moligand™, ≥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.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3.Cl.Cl
• IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;dihydrochloride
• InChIKey: PJKVJJYMWOCLIJ-UHFFFAOYSA-N
• INCHI: 1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H
• Isómeros SMILES: CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3.Cl.Cl
• PubChem CID: 135409535
• Peso molecular: 357.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Diarylthioethers Thiophenol ethers Pyrimidones Aminopyrimidines and derivatives Vinylogous thioesters Pyridines and derivatives Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Diarylthioether - Aryl thioether - Thiophenol ether - Aminopyrimidine - Pyrimidone - Pyridine - Pyrimidine - Vinylogous thioester - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thioether - Azacycle - Sulfenyl compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Objetivos asociados (no humanos)

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: Soluble in Methanol (>3 mg/ml)
• Sensibilidad: moisture sensitive
• Punto de fusión (°C): >270° C (dec.)
• Peso molecular: 357.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 356.027 Da
• Monoisotopic Mass: 356.027 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 408.000
• 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: 3

XLogP3