OGT 2115 - ≥97%(HPLC) , CAS No.853929-59-6

CAS: 853929-59-6 Cat. No.: O288697 Formula: C₂₄H₁₆BrFN₂O₄ Peso molecolare: 495.3

GRADE & PURITY ≥97%(HPLC)

Synonyms

2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleacetic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleacetic acid

Specifiche e purezza

≥97%(HPLC)

Meccanismi biochimici e fisiologici

Heparanase inhibitor (IC50= 0.4μM) that displays no major inhibition of human cytochrome P450 isoenzymes (IC50> 30 μM). Exhibits antiangiogenic propertiesin vitro(IC50= 1μM).

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥97%(HPLC)

Nomi e identificatori

• Pubchem Sid: 488200988
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200988
• Sorrisi canonici: C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)C3=NC4=C(O3)C=CC(=C4)CC(=O)O)F)Br
• IUPAC Name: 2-[2-[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
• InChIKey: LKBXWNYXDMSFQU-ONNFQVAWSA-N
• INCHI: 1S/C24H16BrFN2O4/c25-17-6-1-14(2-7-17)4-10-22(29)27-19-8-5-16(13-18(19)26)24-28-20-11-15(12-23(30)31)3-9-21(20)32-24/h1-11,13H,12H2,(H,27,29)(H,30,31)/b10-4+
• Isomeri SMILES: C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)C3=NC4=C(O3)C=CC(=C4)CC(=O)O)F)Br
• Peso molecolare: 495.3
• Reaxy-Rn: 33255773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33255773&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Phenyl-1,3-oxazoles Anilides Benzoxazoles Styrenes N-arylamides Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid amide - Phenyl-1,3-oxazole - Anilide - Benzoxazole - Styrene - N-arylamide - Bromobenzene - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Aryl bromide - Oxazole - Heteroaromatic compound - Azole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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

Obiettivi associati (umani)

HPSE Tchem Heparanase (2 Activities)

Discover Target: HPSE

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

HPSE Tchem Heparanase (634 Activities)

Discover Target: HPSE

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 4.95, Max Conc. mM: 10
• Peso molecolare: 495.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 494.028 Da
• Monoisotopic Mass: 494.028 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 699.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 853929-59-6, the molecular formula is C24H16BrFN2O4, and the molecular weight is 495.3 g/mol. InChIKey LKBXWNYXDMSFQU-ONNFQVAWSA-N.

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.