Tipiracil hydrochloride - 10mM in DMSO , Thymidine phosphorylase inhibitor, CAS No.183204-72-0, Thymidine phosphorylase inhibitor

CAS: 183204-72-0 Cat. No.: T422250 분자식: C₉H₁₁ClN₄O₂.HCl 분자량: 279.12 EC 번호: 814-019-4 PubChem CID: 9903778

등급 & 순도 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

사양

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

작동 메커니즘

Thymidine phosphorylase inhibitor

제품 특성

ALogP

-0.388

HBD 수

2

회전 가능한 결합

2

이름과 식별자

Pubchem Sid

528773846

정식 스마일

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

이성체 SMILES

C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl

PubChem CID

9903778

분자량

279.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 8
• DMSO(mM) 최대 용해도: 28.6615076
• 물(mg/mL) 최대 용해도: 55
• 물(mM) 최대 용해도: 197.0478647
• 분자량: 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