BW-B 70C - Moligand™, ≥98%(HPLC) , Inhibitor of 5-LOX, CAS No.134470-38-5, Inhibitor of 5-LOX

CAS: 134470-38-5 Cat. No.: B288192 Molecular Weight: 316.33

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BRD-A55946879-001-02-9 | BW B70C | NCGC00025102-06 | 1-{(3E)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea | BRD-A68891053-001-01-2 | BW B70C, >98% (HPLC), solid | N-(3-(3-(4-fluorophenoxy)phenyl)-1-methylprop-2-enyl)-N-hydroxyurea | NCGC00025

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

BW B70C is a potent and selective acid 5-lipoxygenase inhibitor. BW B70C inhibits both acute and allergic bronchoconstriction and late-phase eosinophil accumulation subsequent to allergen inhalation in guinea-pigs. BW B70C prevents leukotriene C4 synthesis and reduces leucocyte migration to the airways lumen as well as albumin microvascular leakage. BW B70C has the potential for the research of anti-asthma agent.

Specifications

Synonyms

BRD-A55946879-001-02-9 | BW B70C | NCGC00025102-06 | 1-{(3E)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl}-1-hydroxyurea | BRD-A68891053-001-01-2 | BW B70C, >98% (HPLC), solid | N-(3-(3-(4-fluorophenoxy)phenyl)-1-methylprop-2-enyl)-N-hydroxyurea | NCGC00025

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective inhibitor of 5-lipoxygenase. Long half-life and high oral bioavailabilityin vivo.

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of 5-LOX

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C=CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O
• IUPAC Name: 1-[(E)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
• InChIKey: UAIYNMRLUHHRMF-AATRIKPKSA-N
• INCHI: 1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+
• Isomeric SMILES: CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O
• WGK Germany: 3
• RTECS: YT3976666
• Molecular Weight: 316.33
• Reaxy-Rn: 23687444
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23687444&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Styrenes Phenoxy compounds Phenol ethers Fluorobenzenes Aryl fluorides Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Styrene - Phenol ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carbonic acid derivative - Ether - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: organofluorine compound - aromatic ether - ureas - hydroxamic acid

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)

ALOX5 Tclin Arachidonate 5-lipoxygenase (1 Activities)

Discover Target: ALOX5

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

HEK293 (82097 Activities)

Explore this target

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Npsr1 Neuropeptide S receptor (260 Activities)

Discover Target: Npsr1

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 3; Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 3
• Melt Point(°C): >134°C (dec.)
• Molecular Weight: 316.330 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 316.122 Da
• Monoisotopic Mass: 316.122 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1