AG-17724 - Moligand™, ≥95% , Inhibitor of peptidylprolyl cis/trans isomerase; NIMA-interacting 1, CAS No.884033-66-3, Inhibitor of peptidylprolyl cis/trans isomerase; NIMA-interacting 1

CAS: 884033-66-3 Cat. No.: A607447 分子式: C₂₁H₁₆FN₃O₃ 分子量: 377.37 EC番号: 109-930-2

GRADE & PURITY Moligand™, ≥95%

Synonyms

(R)-6-Fluoro-[(2-naphthalenylcarbonyl)amino]-1H-benzimidazole-2-propanoic acid

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

(R)-6-Fluoro-[(2-naphthalenylcarbonyl)amino]-1H-benzimidazole-2-propanoic acid

仕様と純度

Moligand™, ≥95%

保管条件

Store at -20°C,Argon charged

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 peptidylprolyl cis/trans isomerase; NIMA-interacting 1

純度

≥95%

名前と識別子

• パブケム・シド: 528763052
• カノニカル・スマイル: C1=CC=C2C=C(C=CC2=C1)C(=O)NC(CC3=NC4=C(N3)C=C(C=C4)F)C(=O)O
• IUPAC Name: (2R)-3-(6-fluoro-1H-benzimidazol-2-yl)-2-(naphthalene-2-carbonylamino)propanoic acid
• InChIKey: NKMPZFCFXCJBEY-GOSISDBHSA-N
• INCHI: 1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
• 異性体SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)N[C@H](CC3=NC4=C(N3)C=C(C=C4)F)C(=O)O
• 分子量: 377.37
• Reaxy-Rn: 42635549
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42635549&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: N-acyl-alpha amino acids Benzimidazoles Aryl fluorides Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 2-naphthalenecarboxamide - Alpha-amino acid or derivatives - Benzimidazole - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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）

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (1 Activities)

Discover Target: PIN1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO: 20 mg/mL, clear (warmed)
• 分子量: 377.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 377.118 Da
• Monoisotopic Mass: 377.118 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 589.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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