SecinH3 - ≥98% , CAS No.853625-60-2

CAS: 853625-60-2 Cat. No.: S276019 Molecular Weight: 460.51 PubChem CID: 1029232

GRADE & PURITY ≥98%

Synonyms

AC-32923 | HMS2211A12 | Secin H3 | SMR000486394 | N-[4-[5-(1,3-Benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide | Secin-H3; Secin H3 | EX-A2438 | CCG-265025 | C76746 | SCHEMBL7899934 | SW220259-1 | N-[4-[5-(1,3-benzodioxol

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Synonyms

AC-32923 | HMS2211A12 | Secin H3 | SMR000486394 | N-[4-[5-(1, 3-Benzodioxol-5-yl)-3-methoxy-1H-1, 2, 4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide | Secin-H3; Secin H3 | EX-A2438 | CCG-265025 | C76746 | SCHEMBL7899934 | SW220259-1 | N-[4-[5-(1, 3-benzodioxol

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective Sec7-GEF inhibitor (IC 50 values are 2.4, 5.4, 5.4, 5.6, 5.6, 65 and > 100 μM for hCyh2, hCyh1, mCyh3, hCyh3, Drosophila steppke, yGea2-S7 and hEFA6-S7, respectively).

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760366
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760366
• Canonical Smiles: COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
• IUPAC Name: N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
• InChIKey: QPGYAMIHXLCFTJ-UHFFFAOYSA-N
• INCHI: 1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)
• Isomeric SMILES: COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
• PubChem CID: 1029232
• Molecular Weight: 460.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Anilides Benzodioxoles Thiophenol ethers N-arylamides Alkyl aryl ethers Alkylarylthioethers Heteroaromatic compounds Secondary carboxylic acid amides Acetals Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzodioxole - Anilide - Aryl thioether - Thiophenol ether - N-arylamide - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Ether - Thioether - Oxacycle - Sulfenyl compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 10 mM and in DMSO to 100 mM
• Sensitivity: Light sensitive
• Molecular Weight: 460.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 460.121 Da
• Monoisotopic Mass: 460.121 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 644.000
• 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