FDL169 - ≥98% , CAS No.1628416-28-3

CAS: 1628416-28-3 Cat. No.: F414187 Formule: C₂₇H₂₃FN₄O₄   Poids moléculaire: 486.49

GRADE & PURITY ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

MODULATOR

Pureté

≥98%

Propriétés du produit

ALogP

3.87

hba_count

6

Liaison rotative

6

Noms et identifiants

Pubchem Sid

504772492

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772492

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 33 mg/mL (67.83 mM); Ethanol: 8 mg/mL (16.44 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 33
• DMSO (mM) Solubilité maximale: 67.8328434294641
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1628416-28-3, the molecular formula is C27H23FN4O4 ?, and the molecular weight is 486.49 g/mol. InChIKey XRPSUWYWZUQALB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.