SM 16 - ≥98%(HPLC) , CAS No.614749-78-9

CAS: 614749-78-9 Cat. No.: S287888 Molecular Weight: 430.5 PubChem CID: 10387982

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-[4-(1,3-Benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

4-[4-(1, 3-Benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent TGF-β receptor type 1 (TGF-βRI) inhibitor (IC50= 64 nM in luciferase assay). Selective for TGF-βRI over other ALK family members. Decreases Smad phosphorylation and inhibits tumor growth in a mouse xenograft model. Attenuates increased TGF-β signal

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: CC1=NC(=CC=C1)C2=C(N=C(N2)C34CCC(CC3)(CC4)C(=O)N)C5=CC6=C(C=C5)OCO6
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methylpyridin-2-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
• InChIKey: JUHTXZGCTPDXRU-UHFFFAOYSA-N
• INCHI: 1S/C25H26N4O3/c1-15-3-2-4-17(27-15)21-20(16-5-6-18-19(13-16)32-14-31-18)28-23(29-21)25-10-7-24(8-11-25,9-12-25)22(26)30/h2-6,13H,7-12,14H2,1H3,(H2,26,30)(H,28,29)
• Isomeric SMILES: CC1=NC(=CC=C1)C2=C(N=C(N2)C34CCC(CC3)(CC4)C(=O)N)C5=CC6=C(C=C5)OCO6
• PubChem CID: 10387982
• Molecular Weight: 430.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: 2,4,5-trisubstituted imidazoles Methylpyridines Benzenoids Heteroaromatic compounds Primary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 2,4,5-trisubstituted-imidazole - Trisubstituted imidazole - Methylpyridine - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 43.05, Max Conc. mM: 100
• Molecular Weight: 430.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 430.2 Da
• Monoisotopic Mass: 430.2 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 707.000
• 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