アバナフィル - モリガンド™, ≥99 , Phosphodiesterase 5A inhibitor, CAS No.330784-47-9, Phosphodiesterase 5A inhibitor

CAS: 330784-47-9 Cat. No.: A129676 分子式: C₂₃H₂₆ClN₇O₃ 分子量: 483.95 EC番号: 841-424-3

グレード＆純度 Moligand™, ≥99%

Synonyms

4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)-1-pyrrolidinyl)-n-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide | AVANAFIL [WHO-DD] | MFCD11977961 | TA1790 | TA-1790 | UNII-DR5S136IVO | (S)-4-[(3-Chlor-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-

Storage

20℃で保存、アルゴン充填

Shipped In

アイスチェスト＋アイスパッド

概要

アバナフィルは、IC50が5.2 nMの高選択的PDE5阻害薬であり、他のPDEsに対して121倍以上の選択性を有する。

仕様

同義語

4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)-1-pyrrolidinyl)-n-(2-pyrimidinylmethyl)-5-pyrimidinecarboxamide | AVANAFIL [WHO-DD] | MFCD11977961 | TA1790 | TA-1790 | UNII-DR5S136IVO | (S)-4-[(3-Chlor-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-

仕様と純度

モリガンド™, ≥99

生化学的・生理学的メカニズム

アバナフィルは、経口投与可能な強力かつ選択的なホスホジエステラーゼ-5（PDE5）阻害剤（IC50 = 5.2 nM）であり、タダラフィル（PDE11に対して25倍）、シ

保管条件

20℃で保存、アルゴン充填

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

INHIBITOR

作用メカニズム

Phosphodiesterase 5A inhibitor

純度

≥99%

製品の性質

ALogP

2.6

名前と識別子

パブケム・シド

488196380

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488196380

カノニカル・スマイル

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCCC4CO)Cl

IUPAC Name

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

InChIKey

WEAJZXNPAWBCOA-INIZCTEOSA-N

INCHI

1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

異性体SMILES

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl

分子量

483.95

Reaxy-Rn

38205117

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38205117&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxamides
• Alternative Parents: Anisoles Benzylamines Phenoxy compounds Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Imidolactams Heteroaromatic compounds Vinylogous amides Pyrrolidines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinecarboxamide - Anisole - Benzylamine - Phenol ether - Dialkylarylamine - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrrolidine - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Secondary amine - Organooxygen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Primary alcohol - Organic nitrogen compound - Organic oxide - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrimidinecarboxamides. These are compounds containing a pyrimidine ring which bears a carboxamide.
• External Descriptors: monocarboxylic acid amide - organochlorine compound - pyrimidines - aromatic amide - prolinols

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 97 mg/mL (200 mM) Water <1 mg/mL (<1 mM) Ethanol <1 mg/mL (<1 mM) , DMSO 97 mg/mL (200 mM) Water <1 mg/mL (<1 mM) Ethanol <1 mg/mL (<1 mM)
• 感度: Air sensitive; Heat sensitive
• 比旋光度［α］: -62.0 to -72.0 deg (C=1, methanol)
• 融点（°C）: 165℃
• 分子量: 483.900 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 483.179 Da
• Monoisotopic Mass: 483.179 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 642.000
• 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