(2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid - Moligand™ , Inhibitor of Carboxypeptidase A1 (pancreatic);Inhibitor of Neutral endopeptidase, CAS No.S608850, Inhibitor of Carboxypeptidase A1 (pancreatic);Inhibitor of Neutral endopeptidase

CAS: S608850 Cat. No.: S608850 PubChem CID: 44377139

GRADE & PURITY Moligand™

Synonyms

compound 1b

Storage

Room temperature

Specifications

Synonyms

compound 1b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Carboxypeptidase A1 (pancreatic);Inhibitor of Neutral endopeptidase

Names and Identifiers

• Canonical Smiles: S[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
• IUPAC Name: (2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
• InChIKey: BNECOBGISSOLPT-FCHUYYIVSA-N
• INCHI: 1S/C24H23NO3S/c26-23(22(29)16-17-7-3-1-4-8-17)25-21(24(27)28)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,29H,15-16H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)S
• PubChem CID: 44377139

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Biphenyls and derivatives Phenylpropanoic acids Amphetamines and derivatives Fatty amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Alkylthiols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Biphenyl - 3-phenylpropanoic-acid - Amphetamine or derivatives - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Alkylthiol - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Associated Targets(Human)

CPA1 Tchem Carboxypeptidase A1 (2 Activities)

Discover Target: CPA1

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

MME Tclin Neprilysin (2 Activities)

Discover Target: MME

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

ACE Tclin Angiotensin-converting enzyme (1 Activities)

Discover Target: ACE

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

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

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

CPA1 Tchem Carboxypeptidase A1 (146 Activities)

Discover Target: CPA1

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

Mechanisms of Action