Verdiperstat - Moligand™, 10mM in DMSO , Myeloperoxidase inhibitor, CAS No.890655-80-8, Myeloperoxidase inhibitor

CAS: 890655-80-8 Cat. No.: V426701 分子式: C₁₁H₁₅N₃O₂S 分子量: 253.32 EC番号: 682-454-5 PubChem CID: 11528958

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

AZD 3241 [WHO-DD] | 1-(2-ISOPROPOXYETHYL)-2-THIOXO-1,2,3,5-TETRAHYDRO-PYRROLO(3,2-D) PYRIMIDIN-4-ONE | 1-(2-Isopropoxyethyl)-2-thioxo-1,2,3,5-tetrahydro-pyrrolo[3,2-d]pyrimidin-4-one | VERDIPERSTAT [INN] | 1-(2-Isopropoxyethyl)-2-thioxo-2,3-dihydro-1H-pyr

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Verdiperstat Verdiperstat (AZD3241, BHV-3241) is a selective, orally active and irreversible inhibitor of myeloperoxidase (MPO) with IC50 of 630 nM. Verdiperstat (AZD3241) can be used in the research of neurodegenerative brain disorders.

Targets

MPO (Cell-free assay) 630 nM

Specifications

同義語

AZD 3241 [WHO-DD] | 1-(2-ISOPROPOXYETHYL)-2-THIOXO-1,2,3,5-TETRAHYDRO-PYRROLO(3,2-D) PYRIMIDIN-4-ONE | 1-(2-Isopropoxyethyl)-2-thioxo-1,2,3,5-tetrahydro-pyrrolo[3,2-d]pyrimidin-4-one | VERDIPERSTAT [INN] | 1-(2-Isopropoxyethyl)-2-thioxo-2,3-dihydro-1H-pyr

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

Verdiperstat (AZD3241, BHV-3241) is a selective, orally active and irreversible inhibitor of myeloperoxidase (MPO) with IC50 of 630 nM. Verdiperstat (AZD3241) can be used in the research of neurodegenerative brain disorders.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Myeloperoxidase inhibitor

製品の性質

• ALogP: 2.27
• HBD数: 2
• 回転可能な結合: 4

名前と識別子

• パブケム・シド: 528774622
• カノニカル・スマイル: CC(C)OCCN1C2=C(C(=O)NC1=S)NC=C2
• IUPAC Name: 1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
• InChIKey: FVJCUZCRPIMVLB-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)
• 異性体SMILES: CC(C)OCCN1C2=C(C(=O)NC1=S)NC=C2
• PubChem CID: 11528958
• 分子量: 253.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolopyrimidines
• Alternative Parents: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Pyrroles Heteroaromatic compounds Thioureas Lactams Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolopyrimidine - 2-thiopyrimidine - Thiopyrimidine - Pyrimidone - Pyrimidinethione - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Pyrrole - Lactam - Thiourea - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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

関連ターゲット（人間）

MPO Tchem Myeloperoxidase (3 Activities)

Discover Target: MPO

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

作用メカニズム

化学的性質と物理的性質

• DMSO（mg / mL） 最大溶解度: 51
• DMSO（mM） 最大溶解度: 201.326385599242
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 253.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 253.088 Da
• Monoisotopic Mass: 253.088 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 322.000
• 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: 1