TC-S 7005 - ≥98%(HPLC) , CAS No.1082739-92-1

CAS: 1082739-92-1 Cat. No.: T288320 Molecular Weight: 359.38 PubChem CID: 24971422

GRADE & PURITY ≥98%(HPLC)

Synonyms

3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine | 3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]isoxazolo[5,4-c]pyridin-5-amine | TC-S 7005 | DTXSID101137196 | HY-108597 | MS-25661 | ABM-9921 | 3-(1,3-benzodioxol-5-yl)-N-[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-(1, 3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5, 4-c]pyridin-5-amine | 3-(1, 3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]isoxazolo[5, 4-c]pyridin-5-amine | TC-S 7005 | DTXSID101137196 | HY-108597 | MS-25661 | ABM-9921 | 3-(1, 3-benzodioxol-5-yl)-N-[

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective polo-like kinase 2 (PLK2) inhibitor (IC50= 4 nM). Shows selectivity for PLK2 over PLK3 and PLK1 (IC50values are 24 and 214 nM respectively). Induces mitotic arrest and cell death in HCT 116 colorectal cells.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)NC2=NC=C3C(=C2)C(=NO3)C4=CC5=C(C=C4)OCO5
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
• InChIKey: DAAGOCSHXCDWDY-ZDUSSCGKSA-N
• INCHI: 1S/C21H17N3O3/c1-13(14-5-3-2-4-6-14)23-20-10-16-19(11-22-20)27-24-21(16)15-7-8-17-18(9-15)26-12-25-17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1)NC2=NC=C3C(=C2)C(=NO3)C4=CC5=C(C=C4)OCO5
• PubChem CID: 24971422
• Molecular Weight: 359.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolopyridines
• Alternative Parents: Benzodioxoles Secondary alkylarylamines Aminopyridines and derivatives Imidolactams Benzene and substituted derivatives Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 1,2-oxazolopyridine - Aminopyridine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Isoxazole - Azole - Heteroaromatic compound - Acetal - Azacycle - Oxacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolopyridines. These are aromatic compounds containing an isoxazole ring fused to a pyridine ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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)

PLK3 Tchem Serine/threonine-protein kinase PLK3 (1 Activities)

Discover Target: PLK3

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

PLK2 Tchem Serine/threonine-protein kinase PLK2 (1 Activities)

Discover Target: PLK2

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)

Discover Target: PLK3

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

PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)

Discover Target: PLK2

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

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: Solvent:DMSO, Max Conc. mg/mL: 35.94, Max Conc. mM: 100
• Molecular Weight: 359.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 359.127 Da
• Monoisotopic Mass: 359.127 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 501.000
• 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