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

CAS: 1177827-73-4 Cat. No.: A418547 Summenformel: C₃₁H₄₃FN₈O₃ Molekulargewicht: 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

Übersicht

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

Specifications

Synonyme

(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

Spezifikationen & Reinheit

≥96%

Biochemische und physiologische Mechanismen

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

Storage

Store at 2-8°C,Protected from light

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥96%

Namen und Kennungen

• Pubchem Sid: 504769732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769732
• Kanonisches Lächeln: 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)
• Isomere SMILES: C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
• Molekulargewicht: 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
    • Klasse Triazines
      • Subclass Aminotriazines
        • Ebene5 N-aliphatic s-triazines
          • Ebene6 2-benzylamino-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 62.5 mg/mL (105.09 mM; ultrasonic and warming and heat to 60°C)
• Empfindlichkeit: Light sensitive
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1177827-73-4, the molecular formula is C31H43FN8O3, and the molecular weight is 594.72 g/mol. InChIKey MOVYITHKOHMLHC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.