FDL169 - 10mM in DMSO , CAS No.1628416-28-3

CAS: 1628416-28-3 Cat. No.: F421993 Molecular Weight: 486.49

GRADE & PURITY 10mM in DMSO

Synonyms

SCHEMBL16048480 | SB18874 | US9682969, 22 | US9682969, 17 | UNII-49PN4S4FDH | 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-1,2-dihydrophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide | BDBM160525 | 49PN4S4FDH | CFTR corrector 2? | 1628416-28-3

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

FDL169 FDL169 is a CFTR corrector that is designed to fix and restore the function of the defective CFTR protein.

Targets

CFTR

In vitro

FDL169 has been shown to increase Phe508del CFTR cell-surface abundance.

Specifications

Synonyms

SCHEMBL16048480 | SB18874 | US9682969, 22 | US9682969, 17 | UNII-49PN4S4FDH | 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxo-1, 2-dihydrophthalazin-2-yl]-N-methyl-N-(2-methyl-1, 3-benzoxazol-6-yl)acetamide | BDBM160525 | 49PN4S4FDH | CFTR corrector 2? | 1628416-28-3

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

FDL169 is a CFTR corrector that is designed to fix and restore the function of the defective CFTR protein.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.87
• hba_count: 6
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CCOC1=CC2=C(C=C1)C(=NN(C2=O)CC(=O)N(C)C3=CC4=C(C=C3)N=C(O4)C)C5=CC(=CC=C5)F
• IUPAC Name: 2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
• InChIKey: XRPSUWYWZUQALB-UHFFFAOYSA-N
• INCHI: 1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
• Isomeric SMILES: CCOC1=CC2=C(C=C1)C(=NN(C2=O)CC(=O)N(C)C3=CC4=C(C=C3)N=C(O4)C)C5=CC(=CC=C5)F
• Molecular Weight: 486.49
• Reaxy-Rn: 27186524
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27186524&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Phthalazinones Benzoxazoles Phenol ethers Pyridazinones Alkyl aryl ethers Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Oxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyridazine - Phthalazinone - Phthalazine - Benzoxazole - Phenol ether - Pyridazinone - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Monocyclic benzene moiety - Benzenoid - Aryl halide - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Oxazole - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl 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

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 33
• DMSO(mM) Max Solubility: 67.8328434294641
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 486.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 486.17 Da
• Monoisotopic Mass: 486.17 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 856.000
• 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