petesicatib - Moligand™, ≥98% , Cathepsin S inhibitor, CAS No.1252637-35-6, Cathepsin S inhibitor

CAS: 1252637-35-6 Cat. No.: P612716 Fórmula: C₂₅H₂₃F₆N₅O₄S Peso molecular: 603.54 Número EC: 188-245-0 PubChem CID: 59543597

GRADE & PURITY Moligand™, ≥98%

Synonyms

PETESICATIB [WHO-DD] | EX-A3136 | DB15297 | (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide | HY-109069 | SCHEMBL700776 | 1252637-35-6 | A26

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Petesicatib (RO5459072; RG-7625) is a cathepsin S inhibitor, used in research of immune diseases.

Specifications

Sinónimos

PETESICATIB [WHO-DD] | EX-A3136 | DB15297 | (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide | HY-109069 | SCHEMBL700776 | 1252637-35-6 | A26

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Cathepsin S inhibitor

Pureza

≥98%

Propiedades del producto

ALogP

2.6

Nombres e identificadores

Pubchem Sid

528768727

Sonrisas canónicas

CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F

IUPAC Name

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

InChIKey

KXAAIORSMACJSI-AEFFLSMTSA-N

INCHI

1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1

Isómeros SMILES

CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F

PubChem CID

59543597

Términos de entrada MeSH

(4R)-N-(1-Cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-L-prolinamide;2-Pyrrolidinecarboxamide, N-(1-cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethy

Peso molecular

603.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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 Phenylpyrazoles Trifluoromethylbenzenes Benzenesulfonyl compounds Pyrrolidinecarboxamides N-acylpyrrolidines Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Phenylpyrazole - Trifluoromethylbenzene - Benzenesulfonyl group - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Benzenoid - Cyclopropanecarboxylic acid or derivatives - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Sulfonyl - Sulfone - Pyrrolidine - Pyrazole - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: 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: 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

Objetivos asociados (humanos)

CTSS Tchem Cathepsin S (2 Activities)

Discover Target: CTSS

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

CTSV Tchem Cathepsin L2 (1 Activities)

Discover Target: CTSV

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

Propiedades químicas y físicas

• Solubilidad: DMSO: 125 mg/mL (207.11 mM), Sonification is recommended.
• Peso molecular: 603.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 603.137 Da
• Monoisotopic Mass: 603.137 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1