5-BDBD - Moligand™, 99%以上(HPLC) , Antagonist of P2X4, CAS No.768404-03-1, Antagonist of P2X4

CAS: 768404-03-1 Cat. No.: B288553 分子式: C₁₇H₁₁BrN₂O₂ 分子量: 355.19 EC番号: 804-570-9

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

5-BDBD | HY-101911 | MS-25545 | 5-(3-Bromophenyl)-1,3-dihydro-2H-benzofuro[3,2-e]-1,4-diazepin-2-one | DTXSID30431707 | GTPL9541 | HMS3414A09 | CID 9841560 | NCGC00370894-01 | 5-BDBD, >=98% (HPLC) | PD021674 | HMS3678A09 | SCHEMBL173241 | 5 BDBD;5BDBD | B

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

Specifications

同義語

5-BDBD | HY-101911 | MS-25545 | 5-(3-Bromophenyl)-1,3-dihydro-2H-benzofuro[3,2-e]-1,4-diazepin-2-one | DTXSID30431707 | GTPL9541 | HMS3414A09 | CID 9841560 | NCGC00370894-01 | 5-BDBD, >=98% (HPLC) | PD021674 | HMS3678A09 | SCHEMBL173241 | 5 BDBD;5BDBD | B

仕様と純度

Moligand™, 99%以上(HPLC)

生化学的・生理学的メカニズム

強力で選択的なP2X4受容体アンタゴニスト。チャイニーズハムスター卵巣細胞においてP2X4を介した電流を遮断する（IC50= 0.50μM）。他のP2X受容体では有意な拮抗作用を示さない。ラット海馬スライスにおいて長期増強（LTP）を抑制する。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of P2X4

純度

≥99%(HPLC)

名前と識別子

パブケム・シド

488196355

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488196355

カノニカル・スマイル

C1C(=O)NC2=C(C(=N1)C3=CC(=CC=C3)Br)OC4=CC=CC=C42

IUPAC Name

5-(3-bromophenyl)-1,3-dihydro-[1]benzofuro[3,2-e][1,4]diazepin-2-one

InChIKey

NKYMVQPXXTZHSF-UHFFFAOYSA-N

INCHI

1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)

異性体SMILES

C1C(=O)NC2=C(C(=N1)C3=CC(=CC=C3)Br)OC4=CC=CC=C42

代替CAS番号

768404-03-1

MeSH用語

5-(3-bromophenyl)-1,3-dihydro-2H-benzofuro(3,2-e)-1,4-diazepin-2-one;5-BDBD compound

分子量

355.19

Reaxy-Rn

12476564

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12476564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzofurans Bromobenzenes Aryl bromides Heteroaromatic compounds Furans Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzofuran - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Ketimine - Lactam - Carboxamide group - Secondary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Imine - Organohalogen compound - Organobromide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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）

P2RX4 Tchem P2X purinoceptor 4 (11 Activities)

Discover Target: P2RX4

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

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

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

P2RX1 Tchem P2X purinoceptor 1 (328 Activities)

Discover Target: P2RX1

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）

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

P2rx3 P2X purinoceptor 3 (632 Activities)

Discover Target: P2rx3

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 35.52, Max Conc. mM: 100
• 分子量: 355.200 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 354 Da
• Monoisotopic Mass: 354 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 481.000
• 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