RWJ-56423 - Moligand™ , Inhibitor of serine protease 1;Inhibitor of tryptase alpha/beta 1, CAS No.R613342, Inhibitor of serine protease 1;Inhibitor of tryptase alpha/beta 1

CAS: R613342 Cat. No.: R613342

GRADE & PURITY Moligand™

Synonyms

(2S)-6

Storage

Room temperature

Specifications

Synonyms

(2S)-6

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of serine protease 1;Inhibitor of tryptase alpha/beta 1

Names and Identifiers

• Canonical Smiles: NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H]1C[C@H](CN1C(=O)C)O
• IUPAC Name: (2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• InChIKey: VXDAVYUFYPFGDX-SNPRPXQTSA-N
• INCHI: 1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
• Isomeric SMILES: CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2)O
• Reaxy-Rn: 29787721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29787721&ln=

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 Proline 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: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Benzothiazoles Aryl alkyl ketones N-acylpyrrolidines Pyrrolidinecarboxamides Benzenoids Heteroaromatic compounds Acetamides Tertiary carboxylic acid amides Thiazoles Secondary alcohols Guanidines Secondary carboxylic acid amides Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - 1,3-benzothiazole - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Aryl alkyl ketone - Aryl ketone - Benzenoid - Azole - Heteroaromatic compound - Acetamide - Pyrrolidine - Tertiary carboxylic acid amide - Thiazole - Carboxamide group - Guanidine - Ketone - Secondary alcohol - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: benzothiazoles - guanidines - pyrrolidinecarboxamide - L-proline derivative - N-acylpyrrolidine

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)

TPSAB1 Tclin Tryptase alpha/beta-1 (1 Activities)

Discover Target: TPSAB1

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

PRSS1 Tclin Trypsin-1 (1 Activities)

Discover Target: PRSS1

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