(2S)-2-benzyl-3-{[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)phosphoryl}propanoic acid - Moligand™ , Inhibitor of Angiotensin-converting enzyme 2, CAS No.S609030, Inhibitor of Angiotensin-converting enzyme 2

CAS: S609030 Cat. No.: S609030 PubChem CID: 24827312

GRADE & PURITY Moligand™

Synonyms

compound 28

Storage

Room temperature

Specifications

Sinónimos

compound 28

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of Angiotensin-converting enzyme 2

Nombres e identificadores

• Sonrisas canónicas: CC(C[C@@H](C(=O)N1CCC[C@@H]1P(=O)(C[C@H](C(=O)O)Cc1ccccc1)O)NC(=O)C)C
• IUPAC Name: (2S)-2-benzyl-3-{[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl](hydroxy)phosphoryl}propanoic acid
• InChIKey: DGMLSHVZZKUDPN-AABGKKOBSA-N
• INCHI: 1S/C22H33N2O6P/c1-15(2)12-19(23-16(3)25)21(26)24-11-7-10-20(24)31(29,30)14-18(22(27)28)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t18-,19+,20+/m1/s1
• Isómeros SMILES: CC(C)C[C@@H](C(=O)N1CCC[C@@H]1P(=O)(C[C@@H](CC2=CC=CC=C2)C(=O)O)O)NC(=O)C
• PubChem CID: 24827312

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Leucine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Leucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylpropanoic acids N-acylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organophosphorus compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - 3-phenylpropanoic-acid - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Acetamide - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organophosphorus compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Objetivos asociados (humanos)

ACE2 Tchem Angiotensin-converting enzyme 2 (3 Activities)

Discover Target: ACE2

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

CPA1 Tchem Carboxypeptidase A1 (146 Activities)

Discover Target: CPA1

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

ACE2 Tchem Angiotensin-converting enzyme 2 (190 Activities)

Discover Target: ACE2

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

Mecanismos de acción