IOWH032 - ≥99% , Cystic fibrosis transmembrane conductance regulator inhibitor, CAS No.1191252-49-9, Cystic fibrosis transmembrane conductance regulator inhibitor

CAS: 1191252-49-9 Cat. No.: I129648 Summenformel: C₂₂H₁₅Br₂N₃O₄ Molekulargewicht: 545.18

GRADE & PURITY ≥99%

Synonyms

LY-110,140 hydrochloride | Q27271180 | UNII-8Y3GDT6YWV | 3-(3,5-dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide . | IOWH 032 | DSFNLJXHXBIKDS-UHFFFAOYSA-N | NCGC00386303-01 | AS-74457 | Propranolol hydrochloride intensol | SB17

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

IOWH032 is a synthetic CFTR inhibitor with IC50 of 1.01 μM in CHO-CFTR cell based assays. Phase 2.

Specifications

Synonyme

LY-110,140 hydrochloride | Q27271180 | UNII-8Y3GDT6YWV | 3-(3,5-dibromo-4-hydroxyphenyl)-N-(4-phenoxybenzyl)-1,2,4-oxadiazole-5-carboxamide . | IOWH 032 | DSFNLJXHXBIKDS-UHFFFAOYSA-N | NCGC00386303-01 | AS-74457 | Propranolol hydrochloride intensol | SB17

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Cystic fibrosis transmembrane conductance regulator inhibitor

Reinheit

≥99%

Produkteigenschaften

ALogP

5.5

Namen und Kennungen

Pubchem Sid

528764899

Kanonisches Lächeln

C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=NC(=NO3)C4=CC(=C(C(=C4)Br)O)Br

IUPAC Name

3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

InChIKey

DSFNLJXHXBIKDS-UHFFFAOYSA-N

INCHI

1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)

Isomere SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=NC(=NO3)C4=CC(=C(C(=C4)Br)O)Br

Molekulargewicht

545.18

Reaxy-Rn

19545143

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19545143&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenyloxadiazoles Diarylethers Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides O-bromophenols Bromobenzenes Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organobromides Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Phenyl-1,2,4-oxadiazole - Diaryl ether - 2-heteroaryl carboxamide - Phenoxy compound - 2-halophenol - 2-bromophenol - Phenol ether - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - 1,2,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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: 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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO 100 mg/mL (183.42 mM); Water <1 mg/mL (<1 mM); Ethanol <1 mg/mL (<1 mM)
• Molekulargewicht: 545.200 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 544.941 Da
• Monoisotopic Mass: 542.943 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 575.000
• 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