SB 4 - ≥98% , CAS No.100874-08-6

CAS: 100874-08-6 Cat. No.: S286588 Molecular Weight: 320.2 PubChem CID: 731364

GRADE & PURITY ≥98%

Synonyms

2-[[(4-Bromophenyl)methyl]thio]benzoxazole | BMP signaling agonist Sb4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-[[(4-Bromophenyl)methyl]thio]benzoxazole | BMP signaling agonist Sb4

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent BMP4 agonist (EC50= 74 nM). Activates canonical BMP signaling and increases SMAD-1/5/9 phosphorylation, with no effect on p-SMAD-2, p-SMAD-3 or p-TAK1. Bypasses noggin-induced inhibition of type I BMP receptors.

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%

Names and Identifiers

• Pubchem Sid: 504760014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760014
• Canonical Smiles: C1=CC=C2C(=C1)N=C(O2)SCC3=CC=C(C=C3)Br
• IUPAC Name: 2-[(4-bromophenyl)methylsulfanyl]-1,3-benzoxazole
• InChIKey: JDVOIBFEFVKUPL-UHFFFAOYSA-N
• INCHI: 1S/C14H10BrNOS/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(O2)SCC3=CC=C(C=C3)Br
• PubChem CID: 731364
• Molecular Weight: 320.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Bromobenzenes Alkylarylthioethers Aryl bromides Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl thioether - Bromobenzene - Halobenzene - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Oxazole - Oxacycle - Thioether - Sulfenyl compound - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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(non-human)

Mycobacterium avium (4587 Activities)

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

Mycobacterium kansasii (6484 Activities)

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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: 32.02, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 6.4, Max Conc. mM: 20
• Molecular Weight: 320.210 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 318.967 Da
• Monoisotopic Mass: 318.967 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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