(2S)-2-(2-benzyl-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl}propanamido)-3-(1H-indol-3-yl)propanoic acid - Moligand™ , Inhibitor of Endothelin-converting enzyme 1, CAS No.S608955, Inhibitor of Endothelin-converting enzyme 1

CAS: S608955 Cat. No.: S608955 PubChem CID: 45485268

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 Endothelin-converting enzyme 1

Names and Identifiers

• Canonical Smiles: O=C(N[C@H](P(=O)(CC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
• IUPAC Name: (2S)-2-(2-benzyl-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl}propanamido)-3-(1H-indol-3-yl)propanoic acid
• InChIKey: WWTBZEKOSBFBEM-SPWPXUSOSA-N
• INCHI: 1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](NC(=O)OCC2=CC=CC=C2)P(=O)(CC(CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)O
• PubChem CID: 45485268

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
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• 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 - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Indolyl carboxylic acids and derivatives 3-alkylindoles Benzyloxycarbonyls Substituted pyrroles Fatty amides Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organophosphorus compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Indolyl carboxylic acid derivative - Benzyloxycarbonyl - 3-alkylindole - Indole - Indole or derivatives - Monocyclic benzene moiety - Fatty amide - Substituted pyrrole - Benzenoid - Fatty acyl - Carbamic acid ester - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organophosphorus compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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)

ECE1 Tchem Endothelin-converting enzyme 1 (2 Activities)

Discover Target: ECE1

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

MME Tclin Neprilysin (1 Activities)

Discover Target: MME

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

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

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

Mechanisms of Action