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

CAS: 1252637-35-6 Cat. No.: P612716 Summenformel: C₂₅H₂₃F₆N₅O₄S Molekulargewicht: 603.54 EG-Nummer: 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

Übersicht

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Cathepsin S inhibitor

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.6

Namen und Kennungen

• Pubchem Sid: 528768727
• Kanonisches Lächeln: 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
• Isomere 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
• MeSH-Eintrag: (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
• Molekulargewicht: 603.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO: 125 mg/mL (207.11 mM), Sonification is recommended.
• Molekulargewicht: 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