Tipiracil hydrochloride - ≥99% , Thymidine phosphorylase inhibitor, CAS No.183204-72-0, Thymidine phosphorylase inhibitor

CAS: 183204-72-0 Cat. No.: T413064 Peso molecular: 279.12 Número EC: 814-019-4 PubChem CID: 9903778

GRADE & PURITY ≥99%

Synonyms

A847265 | HY-W011834 | DTXSID001027748 | TIPIRACIL HYDROCHLORIDE [MI] | 3-(1-benzothien-3-yl)-L-alanine | S-95005 COMPONENT TIPIRACIL HYDROCHLORIDE | 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride | MFCD01571384 | 5-c

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

Tipiracil hydrochloride Tipiracil (MA-1) is an inhibitor of thymidine phosphorylase , the enzyme that degrades trifluridine into trifluorothymidine. Its combination with trifluridine increases the bioavailability of trifluridine.

Targets

thymidine phosphorylase

Specifications

Sinónimos

A847265 | HY-W011834 | DTXSID001027748 | TIPIRACIL HYDROCHLORIDE [MI] | 3-(1-benzothien-3-yl)-L-alanine | S-95005 COMPONENT TIPIRACIL HYDROCHLORIDE | 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2, 4(1H, 3H)-dione hydrochloride | MFCD01571384 | 5-c

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

Tipiracil (MA-1) is an inhibitor of thymidine phosphorylase, the enzyme that degrades trifluridine into trifluorothymidine. Its combination with trifluridine increases the bioavailability of trifluridine.

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

Thymidine phosphorylase inhibitor

Pureza

≥99%

Propiedades del producto

• ALogP: -0.388
• Recuento HBD: 2
• Enlace rotable: 2

Nombres e identificadores

• Pubchem Sid: 504765066
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765066
• Sonrisas canónicas: C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl
• IUPAC Name: 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione;hydrochloride
• InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H
• Isómeros SMILES: C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl
• PubChem CID: 9903778
• Peso molecular: 279.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Pyrimidones Aryl chlorides Hydropyrimidines Imidolactams N-alkylpyrrolidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Carboximidamides Carboxamidines Azacyclic compounds Organochlorides Organooxygen compounds Hydrochlorides Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - N-alkylpyrrolidine - Imidolactam - Pyrrolidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Carboximidamide - Amidine - Carboxylic acid amidine - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

TYMP Tclin Thymidine phosphorylase (12 Activities)

Discover Target: TYMP

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

HUVEC (11049 Activities)

Explore this target

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

Objetivos asociados (no humanos)

deoA Thymidine phosphorylase (531 Activities)

Discover Target: deoA

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: Solubility (25°C) In vitro Water: 56 mg/mL (200.63 mM); DMSO: 16 mg/mL (57.32 mM); Ethanol: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 8
• DMSO (mM) Solubilidad máxima: 28.6615076
• Agua (mg/ml) Solubilidad máxima: 55
• Agua (mM) Solubilidad máxima: 197.0478647
• Peso molecular: 279.120 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 278.034 Da
• Monoisotopic Mass: 278.034 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 404.000
• 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: 2

XLogP3

Referencias

1. Bo Cai, Zelin He, Dandan Liu, Yuping Zhang, Zikang Yin, Weijia Bao, Qiaoyi Le, Ju Shao, Hongyan Du, Ligang Jie.  (2024)  Thymidine phosphorylase participates in platelet activation and promotes inflammation in rheumatoid arthritis.  TOXICOLOGY AND APPLIED PHARMACOLOGY,      [PMID:39732205] [10.1016/j.taap.2024.117217]