ARI-3531 - Moligand™ , Inhibitor of prolyl endopeptidase, CAS No.A607726, Inhibitor of prolyl endopeptidase

CAS: A607726 Cat. No.: A607726 PubChem CID: 91827371

GRADE & PURITY Moligand™

Synonyms

compound 22

Storage

Room temperature

Specifications

Synonyms

compound 22

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of prolyl endopeptidase

Names and Identifiers

• Canonical Smiles: OB([C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)c1ccncc1)O
• IUPAC Name: [(2S)-1-[(2R)-3-methyl-2-(pyridin-4-ylformamido)butanoyl]pyrrolidin-2-yl]boronic acid
• InChIKey: MXZNUGFCDVAXLG-CHWSQXEVSA-N
• INCHI: 1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-7-17-8-6-11)15(21)19-9-3-4-12(19)16(22)23/h5-8,10,12-13,22-23H,3-4,9H2,1-2H3,(H,18,20)/t12-,13-/m1/s1
• Isomeric SMILES: B([C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C2=CC=NC=C2)(O)O
• PubChem CID: 91827371

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Valine and derivatives Alpha amino acid amides Pyridinecarboxylic acids and derivatives N-acylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - Pyridine carboxylic acid or derivatives - N-acylpyrrolidine - Pyridine - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Boronic acid derivative - Secondary carboxylic acid amide - Boronic acid - Carboxamide group - Organic metalloid salt - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Monoalkylborane - Organic oxygen compound - Alkylborane - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

PREP Tchem Prolyl endopeptidase (1 Activities)

Discover Target: PREP

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