GC-376 - Moligand™ , Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L, CAS No.G610527, Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L

CAS: G610527 Cat. No.: G610527 PubChem CID: 71481120

GRADE & PURITY Moligand™

Synonyms

3-Pyrrolidinepropanesulfonic acid, alpha-hydroxy-beta-(((2S)-4-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)pentyl)amino)-2-oxo-, (betaS)- | compound 7a [PMID: 23218713] | (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3

Storage

Room temperature

Specifications

Synonyms

3-Pyrrolidinepropanesulfonic acid, alpha-hydroxy-beta-(((2S)-4-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)pentyl)amino)-2-oxo-, (betaS)- | compound 7a [PMID: 23218713] | (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of calpain 1;Inhibitor of cathepsin K;Inhibitor of cathepsin L

Names and Identifiers

• Canonical Smiles: CC(C[C@@H](C(=O)N[C@H](C(S(=O)(=O)O)O)CC1CCNC1=O)NC(=O)OCc1ccccc1)C
• IUPAC Name: (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
• InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
• INCHI: 1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17-,20?/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2=CC=CC=C2
• PubChem CID: 71481120

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 Leucine 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: Leucine and derivatives
• Alternative Parents: Alpha amino acid amides Benzyloxycarbonyls Pyrrolidine-2-ones N-acyl amines Sulfonyls Organosulfonic acids Carbamate esters Alkanesulfonic acids Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Leucine or derivatives - Alpha-amino acid amide - Benzyloxycarbonyl - 2-pyrrolidone - Pyrrolidone - Benzenoid - Fatty acyl - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Pyrrolidine - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carbamic acid ester - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

CTSL Tclin Cathepsin L1 (0 Activities)

Discover Target: CTSL

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

CTSK Tchem Cathepsin K (0 Activities)

Discover Target: CTSK

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

CAPN1 Tchem Calpain-1 catalytic subunit (0 Activities)

Discover Target: CAPN1

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 485.600 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 485.183 Da
• Monoisotopic Mass: 485.183 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 777.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1