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 Peso molecular: 377.37 Número EC: 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

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of peptidylprolyl cis/trans isomerase; NIMA-interacting 1

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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
• Peso molecular: 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
    • Clase Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO: 20 mg/mL, clear (warmed)
• Peso molecular: 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