relacatib - Moligand™ , Inhibitor of cathepsin K, CAS No.362505-84-8, Inhibitor of cathepsin K

CAS: 362505-84-8 Cat. No.: R613122 EG-Nummer: 838-013-6 PubChem CID: 6918602

GRADE & PURITY Moligand™

Synonyms

BDBM19778 | BL51M8CB8R | GSK-462795 | Benzofuran-2-carboxylic acid {(S)-3-methyl-1-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)-azepan-4-ylcarbamoyl]-butyl}-amide | Relacatib [USAN:INN] | N-(1-Hydroxy-4-methyl-1-{[7-methyl-3-oxo-1-(pyridine-2-sulfonyl)

Storage

Room temperature

Specifications

Synonyme

BDBM19778 | BL51M8CB8R | GSK-462795 | Benzofuran-2-carboxylic acid {(S)-3-methyl-1-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)-azepan-4-ylcarbamoyl]-butyl}-amide | Relacatib [USAN:INN] | N-(1-Hydroxy-4-methyl-1-{[7-methyl-3-oxo-1-(pyridine-2-sulfonyl)

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of cathepsin K

Namen und Kennungen

• Kanonisches Lächeln: CC1CCC(C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)C(CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3
• IUPAC Name: N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• InChIKey: BWYBBMQLUKXECQ-GIVPXCGWSA-N
• INCHI: 1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
• Isomere SMILES: C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3
• Alternative CAS-Nummer: 362505-84-8
• PubChem CID: 6918602
• MeSH-Eintrag: N-((1S)-3-methyl-1-((((4S,7R)-7-methyl-3-oxo-1-(2-pyridinylsulfonyl)hexahydro-1H-azepin-4-yl)amino)carbonyl)-butyl)-1-benzofuran-2-carboxamide;relacatib;SB 462795;SB-462795;SB462795

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 Leucine 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: Leucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Pyridinesulfonamides Benzofurans 2-heteroaryl carboxamides Furoic acid and derivatives Azepanes Organosulfonamides N-acyl amines Benzenoids Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Cyclic ketones Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Pyridine-2-sulfonamide - Benzofuran - 2-heteroaryl carboxamide - Furoic acid or derivatives - Azepane - Fatty amide - Organosulfonic acid amide - Pyridine - Benzenoid - Fatty acyl - N-acyl-amine - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Furan - Carboxamide group - Ketone - Cyclic ketone - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

CTSL Tclin Cathepsin L1 (2 Activities)

Discover Target: CTSL

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

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)

CTSK Tchem Cathepsin K (4 Activities)

Discover Target: CTSK

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

CTSB Tchem Cathepsin B (2 Activities)

Discover Target: CTSB

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

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

CTSK Tchem Cathepsin K (3011 Activities)

Discover Target: CTSK

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

CTSS Tchem Cathepsin S (3285 Activities)

Discover Target: CTSS

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

CTSV Tchem Cathepsin L2 (273 Activities)

Discover Target: CTSV

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

Zugehörige Ziele (nicht menschlich)

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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

Rattus norvegicus (775804 Activities)

Explore this target

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

MDCK (10148 Activities)

Explore this target

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

Cynomolgus monkey (4946 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 540.600 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 540.204 Da
• Monoisotopic Mass: 540.204 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 967.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 362505-84-8. InChIKey BWYBBMQLUKXECQ-GIVPXCGWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.