SB-505124 hydrochloride - ≥97% , CAS No.356559-13-2

CAS: 356559-13-2 Cat. No.: T334804 Molecular Weight: 371.86 PubChem CID: 16079009

GRADE & PURITY ≥97%

Synonyms

2-(5-benzo[1,3]dioxol-5-yl-2-tert-butyl-3h-imidazol-4-yl)-6-methylpyridine hydrochloride | BCP19172 | SCHEMBL140197 | SB-505124 HCl | SB505124 hydrochloride | SB-505124 hydrochloride | 356559-13-2 (HCl) | SB-505124hydrochloride | HY-13521A | TGF- beta RI

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

SB-505124 hydrochloride is a selective inhibitor of TGF-β Receptor type I receptor (ALK4, ALK5, ALK7), with IC50s of 129 nM and 47 nM for ALK4, ALK5, respectively, but it does not inhibit ALK1, 2, 3, or 6.

Specifications

Synonyms

2-(5-benzo[1, 3]dioxol-5-yl-2-tert-butyl-3h-imidazol-4-yl)-6-methylpyridine hydrochloride | BCP19172 | SCHEMBL140197 | SB-505124 HCl | SB505124 hydrochloride | SB-505124 hydrochloride | 356559-13-2 (HCl) | SB-505124hydrochloride | HY-13521A | TGF- beta RI

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4.Cl
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine;hydrochloride
• InChIKey: BTUOOXPZOVNPMF-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O2.ClH/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15;/h5-10H,11H2,1-4H3,(H,22,23);1H
• Isomeric SMILES: CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4.Cl
• PubChem CID: 16079009
• Molecular Weight: 371.86

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 Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - 2,4,5-trisubstituted-imidazole - Trisubstituted imidazole - Methylpyridine - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Acetal - Azacycle - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - 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

Associated Targets(Human)

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

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

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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 DMSO (20 mg/ml), and water (3 mg/ml).
• Sensitivity: Moisture sensitive
• Boil Point(°C): 532.7° C at 760 mmHg (Predicted)
• Molecular Weight: 371.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 371.14 Da
• Monoisotopic Mass: 371.14 Da
• Topological Polar Surface Area: 60.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 466.000
• 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: 2

XLogP3