OBAA - ≥98% , CAS No.221632-26-4

CAS: 221632-26-4 Cat. No.: O288799 Molecular Weight: 428.65

GRADE & PURITY ≥98%

Synonyms

IDI1_002087 | (2E)-4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid | BCBcMAP01_000119 | HMS1990B05 | BDBM50604040 | NCGC00024680-03 | HMS1792B05 | MS-27599 | NCGC00024680-02 | DTXSID10874032 | SR-01000597619 | HMS1362B05 | OBAA | AKOS015914337 | CHEBI:92834 |

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

OBAA is a potent phospholipase A2 (PLA2) inhibitor with an IC50 of 70 nM. OBAA blocks Melittin-induced Ca2+ influx in Trypanosoma brucei with an IC50 of 0.4 μM。

Specifications

Synonyms

IDI1_002087 | (2E)-4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid | BCBcMAP01_000119 | HMS1990B05 | BDBM50604040 | NCGC00024680-03 | HMS1792B05 | MS-27599 | NCGC00024680-02 | DTXSID10874032 | SR-01000597619 | HMS1362B05 | OBAA | AKOS015914337 | CHEBI:92834 |

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

A potent inhibitor of phospholipase A2(IC50= 70 nM). Reduces bronchospasm in guinea pigsin vivo.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O
• IUPAC Name: (E)-4-(4-octadecylphenyl)-4-oxobut-2-enoic acid
• InChIKey: ZBESASFHIWDSCJ-WCWDXBQESA-N
• INCHI: 1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)/b24-23+
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)/C=C/C(=O)O
• Molecular Weight: 428.65
• Reaxy-Rn: 31122579
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31122579&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Enones Acryloyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

LNCaP (8286 Activities)

Explore this target

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

ATG4B Tchem Cysteine protease ATG4B (985 Activities)

Discover Target: ATG4B

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

Associated Targets(non-human)

PLA2G1B Phospholipase A2 group 1B (227 Activities)

Discover Target: PLA2G1B

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: 4.29, Max Conc. mM: 10 with gentle warming
• Molecular Weight: 428.600 g/mol
• XLogP3: 10.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 20
• Exact Mass: 428.329 Da
• Monoisotopic Mass: 428.329 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 475.000
• 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