AZD5904 - Moligand™, ≥98% , Inhibitor of myeloperoxidase, CAS No.618913-30-7, Inhibitor of myeloperoxidase

CAS: 618913-30-7 Cat. No.: A607876 分子式: C₁₀H₁₂N₄O₂S 分子量: 252.29 EC番号: 642-433-3 PubChem CID: 10264211

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one | AZD 5904 [WHO-DD] | 3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one | 62A9CG81VN | Q27074766 | MS-23562 | 1,2,3,9-Tetrahydro-3-(((2R)-tetrahydro-2-fu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

AZD5904 is a potent and irreversible inhibitor of human Myeloperoxidase (MPO, IC50: 140 nM) which has similar potency in mouse and rat.

Specifications

同義語

2-sulfanylidene-3-[(2R)-tetrahydro-2-furanylmethyl]-1,2,3,7-tetrahydro-6H-purin-6-one | AZD 5904 [WHO-DD] | 3-[[(2~{R})-oxolan-2-yl]methyl]-2-sulfanylidene-9~{H}-purin-6-one | 62A9CG81VN | Q27074766 | MS-23562 | 1,2,3,9-Tetrahydro-3-(((2R)-tetrahydro-2-fu

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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

Inhibitor of myeloperoxidase

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1CC(OC1)CN2C3=C(C(=O)NC2=S)NC=N3
• IUPAC Name: 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
• InChIKey: RSPDBEVKURKEII-ZCFIWIBFSA-N
• INCHI: 1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
• 異性体SMILES: C1C[C@@H](OC1)CN2C3=C(C(=O)NC2=S)NC=N3
• 代替CAS番号: 618913-30-7
• PubChem CID: 10264211
• 分子量: 252.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthines
• Alternative Parents: 6-oxopurines 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Vinylogous amides Heteroaromatic compounds Imidazoles Oxolanes Lactams Thioureas Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthine - 6-oxopurine - Purinone - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Pyrimidine - Azole - Imidazole - Oxolane - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Ether - Dialkyl ether - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as thioxanthines. These are organic polycyclic compounds containing a thioxanthine moiety, which is an aromatic bicyclic structure derived from xanthine by replacing a carbonyl group with a thiocarbonyl group.
• 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 (5 Activities)

Discover Target: MPO

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

TPO Tclin Thyroid peroxidase (64 Activities)

Discover Target: TPO

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO: 2 mg/mL, clear
• 分子量: 252.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.068 Da
• Monoisotopic Mass: 252.068 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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