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 Formule: C₂₁H₁₆FN₃O₃ Poids moléculaire: 377.37 Numéro CE: 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

Synonymes

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

Spécifications et pureté

Moligand™, ≥95%

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

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

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528763052
• Sourires canoniques: 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
• Isomères 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
• Poids moléculaire: 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
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

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)

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO: 20 mg/mL, clear (warmed)
• Poids moléculaire: 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