mirodenafil - Moligand™ , CAS No.862189-95-5

CAS: 862189-95-5 Cat. No.: M611891 PubChem CID: 135497803

GRADE & PURITY Moligand™

Synonyms

FT-0672413 | HY-14930 | SK3530SK3530 | EX-A5487 | EU-0100816 | A914996 | Tox21_500702 | AKOS040742142 | CHEBI:136049 | MIRODENAFIL [INCI] | mirodenafilum | UNII-504G362H0H | FT-0699556 | MIJFNYMSCFYZNY-UHFFFAOYSA-N | mirodenafilo | NCGC00378703-02 | 4H-Py

Storage

Room temperature

Specifications

同義語

FT-0672413 | HY-14930 | SK3530SK3530 | EX-A5487 | EU-0100816 | A914996 | Tox21_500702 | AKOS040742142 | CHEBI:136049 | MIRODENAFIL [INCI] | mirodenafilum | UNII-504G362H0H | FT-0699556 | MIJFNYMSCFYZNY-UHFFFAOYSA-N | mirodenafilo | NCGC00378703-02 | 4H-Py

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

名前と識別子

• カノニカル・スマイル: CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
• IUPAC Name: 5-ethyl-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• InChIKey: MIJFNYMSCFYZNY-UHFFFAOYSA-N
• INCHI: 1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
• 異性体SMILES: CCCC1=CN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
• 代替CAS番号: 862189-95-5
• PubChem CID: 135497803
• MeSH用語: 5-ethyl-2-(5-(4-(2-hydroxyethyl)piperazine-1-sulfonyl)-2-propoxyphenyl)-7-propyl-3,5-dihydro-4H-pyrrolo(3,2-d)pyrimidin-4-one;mirodenafil

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Pyrrolopyrimidines Phenol ethers Phenoxy compounds Alkyl aryl ethers N-alkylpiperazines Pyrimidones Organosulfonamides Substituted pyrroles Sulfonyls Heteroaromatic compounds Vinylogous amides 1,2-aminoalcohols Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Pyrrolopyrimidine - Phenoxy compound - Phenol ether - Pyrimidone - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyrimidine - Substituted pyrrole - Organosulfonic acid amide - Pyrrole - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - 1,2-aminoalcohol - Tertiary amine - Alkanolamine - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Organopnictogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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（非人間）

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

• 分子量: 531.700 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 531.252 Da
• Monoisotopic Mass: 531.252 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 902.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 862189-95-5. InChIKey MIJFNYMSCFYZNY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.