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

CAS: 1177827-73-4 Cat. No.: A418547 Molecular Weight: 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

Overview

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

Specifications

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

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504769732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769732
• Canonical Smiles: 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)
• Isomeric SMILES: C1CCC(CC1)CNC2=NC(=NC(=N2)NCC3=CC=C(C=C3)F)NC4=CC=C(C=C4)CC(=O)NCCOCCOCCN
• Molecular Weight: 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
    • Class Triazines
      • Subclass Aminotriazines
        • Level5 N-aliphatic s-triazines
          • Level6 2-benzylamino-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 62.5 mg/mL (105.09 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Light sensitive
• Molecular Weight: 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