fasidotril - Moligand™ , Inhibitor of Angiotensin-converting enzyme;Inhibitor of Neutral endopeptidase, CAS No.135038-57-2, Inhibitor of Angiotensin-converting enzyme;Inhibitor of Neutral endopeptidase

CAS: 135038-57-2 Cat. No.: F610281 Número CE: 690-627-1 PubChem CID: 5311337

GRADE & PURITY Moligand™

Synonyms

GTPL6501 | benzyl ((S)-3-(acetylthio)-2-(benzo[d][1,3]dioxol-5-ylmethyl)propanoyl)-L-alaninate | BP1.137 | phenylmethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate | L-Alanine, N-(3-(acetylthio)-2-(1,3-benzodi

Storage

Room temperature

Specifications

Sinónimos

GTPL6501 | benzyl ((S)-3-(acetylthio)-2-(benzo[d][1,3]dioxol-5-ylmethyl)propanoyl)-L-alaninate | BP1.137 | phenylmethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate | L-Alanine, N-(3-(acetylthio)-2-(1,3-benzodi

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Angiotensin-converting enzyme;Inhibitor of Neutral endopeptidase

Nomes e identificadores

• Sorrisos canónicos: CC(=O)SC[C@H](C(=O)N[C@H](C(=O)OCc1ccccc1)C)Cc1ccc2c(c1)OCO2
• IUPAC Name: phenylmethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate
• InChIKey: KKBIUAUSZKGNOA-HNAYVOBHSA-N
• INCHI: 1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)/t15-,19+/m0/s1
• SMILES isoméricas: C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC3=C(C=C2)OCO3)CSC(=O)C
• PubChem CID: 5311337

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Alanine and derivatives Benzyloxycarbonyls Benzodioxoles Fatty amides Thioesters Secondary carboxylic acid amides Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Benzyloxycarbonyl - Benzodioxole - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Carbothioic s-ester - Oxacycle - Monocarboxylic acid or derivatives - Acetal - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Alvos associados (humanos)

MME Tclin Neprilysin (0 Activities)

Discover Target: MME

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

ACE Tclin Angiotensin-converting enzyme (0 Activities)

Discover Target: ACE

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 443.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 443.14 Da
• Monoisotopic Mass: 443.14 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Perguntas frequentes

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 135038-57-2. InChIKey KKBIUAUSZKGNOA-HNAYVOBHSA-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.