AP-III-a4 (ENOblock) - ≥96% , CAS No.1177827-73-4

CAS: 1177827-73-4 Cat. No.: A418547 Peso molecular: 594.72

GRADE & PURITY ≥96%

Synonyms

(Z)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-2-(4-(((4E,6Z)-4-((cyclohexylmethyl)imino)-6-((4-fluorobenzyl)imino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)amino)phenyl)acetimidic acid

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

AP-III-a4 (ENOblock) is the first nonsubstrate analogue inhibitor of enolase with IC50 of 0.576 μM.

Specifications

Sinónimos

(Z)-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-2-(4-(((4E, 6Z)-4-((cyclohexylmethyl)imino)-6-((4-fluorobenzyl)imino)-1, 4, 5, 6-tetrahydro-1, 3, 5-triazin-2-yl)amino)phenyl)acetimidic acid

Especificaciones y pureza

≥96%

Mecanismos bioquímicos y fisiológicos

ENOblock(AP-III-a4) is a novel small molecule which is the first, nonsubstrate analogue that directly binds to enolase and inhibits its activity (IC50=0.576 uM); inhibit cancer cell metastasis in vivo. IC50 value: 0.576 uM [1] Target: enolase Enolase is a

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504769732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769732
• Sonrisas canónicas: C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclohexylmethylamino)-6-[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• InChIKey: MOVYITHKOHMLHC-UHFFFAOYSA-N
• INCHI: 1S/C31H43FN8O3/c32-26-10-6-25(7-11-26)22-36-30-38-29(35-21-24-4-2-1-3-5-24)39-31(40-30)37-27-12-8-23(9-13-27)20-28(41)34-15-17-43-19-18-42-16-14-33/h6-13,24H,1-5,14-22,33H2,(H,34,41)(H3,35,36,37,38,39,40)
• Isómeros SMILES: C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
• Peso molecular: 594.72
• Reaxy-Rn: 28047597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28047597&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass Aminotriazines
        • Level5 N-aliphatic s-triazines
          • Level6 2-benzylamino-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: N-aliphatic s-triazines
• Direct Parent: 2-benzylamino-s-triazines
• Alternative Parents: Phenylacetamides Aniline and substituted anilines Benzylamines Fluorobenzenes 1,3,5-triazines Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Dialkyl ethers Organofluorides Hydrocarbon derivatives Monoalkylamines Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylamino-s-triazine - Phenylacetamide - Benzylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,3,5-triazine - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Primary amine - Primary aliphatic amine - Organohalogen compound - Organofluoride - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-benzylamino-s-triazines. These are aromatic heterocyclic compounds containing a S-triazine ring, which is N-substituted at the 2-position with a benzylamine.
• 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)

ENO1 Tchem Alpha-enolase (1 Activities)

Discover Target: ENO1

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

ENO1 Tchem Alpha enolase (27 Activities)

Discover Target: ENO1

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

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 62.5 mg/mL (105.09 mM; ultrasonic and warming and heat to 60°C)
• Sensibilidad: Light sensitive
• Peso molecular: 594.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 18
• Exact Mass: 594.344 Da
• Monoisotopic Mass: 594.344 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 749.000
• 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