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 Molecular Weight: 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

Overview

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

Specifications

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

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Mechanism of action

Cystic fibrosis transmembrane conductance regulator inhibitor

Purity

≥99%

Product Properties

• ALogP: 5.5

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=NC(=NO3)C4=CC(=C(C(=C4)Br)O)Br
• Molecular Weight: 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
    • 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: 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
• 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: 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)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO 100 mg/mL (183.42 mM); Water <1 mg/mL (<1 mM); Ethanol <1 mg/mL (<1 mM)
• Molecular Weight: 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