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

CAS: 614749-78-9 Cat. No.: S287888 분자식: C₂₅H₂₆N₄O₃ 분자량: 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

동의어

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

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

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)

이성체 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

분자량

430.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 43.05, Max Conc. mM: 100
• 분자량: 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