Balicatib - Moligand™, ≥98%(HPLC) , Inhibitor of cathepsin K, CAS No.354813-19-7, Inhibitor of cathepsin K

CAS: 354813-19-7 Cat. No.: B288732 分子式: C₂₃H₃₃N₅O₂ 分子量: 411.54 EC番号: 967-672-3

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AAE-581 | AAE581 | N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide | FT-0700298 | AAE581 | AAE-581 | UNII-E00MVC7O57 | GTPL7861 | AC-35832 | Balicatib [INN] | BDBM19855 | DB12239 | N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

AAE-581 | AAE581 | N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide | FT-0700298 | AAE581 | AAE-581 | UNII-E00MVC7O57 | GTPL7861 | AC-35832 | Balicatib [INN] | BDBM19855 | DB12239 | N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4

仕様と純度

Moligand™, ≥98%(HPLC)

生化学的・生理学的メカニズム

Potent and selective cathepsin K inhibitor (IC50values are 1.4, 56 and 480 nM for human, rat and mouse cathepsin K, respectively). Exhibits >300-fold selectivity for cathepsin K over cathepsins L, B and S. Long term supratherapeutic dosing increases tissu

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of cathepsin K

純度

≥98%(HPLC)

製品の性質

• ALogP: 2.8

名前と識別子

• パブケム・シド: 504765325
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504765325
• カノニカル・スマイル: CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N
• IUPAC Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
• InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
• INCHI: 1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
• 異性体SMILES: CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N
• 代替CAS番号: 354813-19-7
• MeSH用語: balicatib;N-(1-((cyanomethyl)carbamoyl)cyclohexyl)-4-(4-propylpiperazin-1-yl)benzamide
• 分子量: 411.54
• Reaxy-Rn: 10304840
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10304840&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Phenylpiperazines N-arylpiperazines Aminobenzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - N-arylpiperazine - Phenylpiperazine - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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

関連ターゲット（人間）

CTSL Tclin Cathepsin L1 (4 Activities)

Discover Target: CTSL

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

CTSK Tchem Cathepsin K (7 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)

CTSD Tchem Cathepsin D (1 Activities)

Discover Target: CTSD

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

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

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

Homo sapiens (32628 Activities)

Explore this target

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

関連ターゲット（非人間）

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

A20 (109 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 41.15, Max Conc. mM: 100
• 分子量: 411.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 411.263 Da
• Monoisotopic Mass: 411.263 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 621.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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