CP-671305 - ≥98% , CAS No.445295-04-5

CAS: 445295-04-5 Cat. No.: C412193 Formule: C₂₃H₁₉FN₂O₇ Poids moléculaire: 454.4

GRADE & PURITY ≥98%

Synonyms

NCGC00248048-01 | 9LH034R9R9 | CAS-445295-04-5 | CCG-15109 | CNIGFESSDPOCKS-CYBMUJFWSA-N | SCHEMBL2154519 | AKOS040758617 | DTXCID4027282 | UNII-9LH034R9R9 | CP671305 | CP-671305 | (R)-2-(4-((2-(benzo[d][1,3]dioxol-5-yloxy)nicotinamido)methyl)-3-fluorophe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

CP-671305 is a potent, selective and orally active inhibitor ofphosphodiesterase-4-D (PDE4-D)with IC50 of 3 nM.

Targets

PDE4-D (Cell-free assay) 3 nM

Specifications

Synonymes

NCGC00248048-01 | 9LH034R9R9 | CAS-445295-04-5 | CCG-15109 | CNIGFESSDPOCKS-CYBMUJFWSA-N | SCHEMBL2154519 | AKOS040758617 | DTXCID4027282 | UNII-9LH034R9R9 | CP671305 | CP-671305 | (R)-2-(4-((2-(benzo[d][1,3]dioxol-5-yloxy)nicotinamido)methyl)-3-fluorophe

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

CP-671305 is a potent, selective and orally active inhibitor of phosphodiesterase-4-D (PDE4-D) with IC50 of 3 nM.

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.

Pureté

≥98%

Propriétés du produit

• ALogP: 3.493
• hba_count: 7
• Nombre de HBD: 1
• Liaison rotative: 8

Noms et identifiants

• Pubchem Sid: 504765151
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765151
• Sourires canoniques: CC(C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F
• IUPAC Name: (2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
• InChIKey: CNIGFESSDPOCKS-CYBMUJFWSA-N
• INCHI: 1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
• Isomères SMILES: C[C@H](C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F
• Poids moléculaire: 454.4
• Reaxy-Rn: 14109925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14109925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Diarylethers Nicotinamides Benzodioxoles Phenoxy compounds Phenol ethers Alkyl aryl ethers Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Acetals Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenoxypropionic acid - Phenoxyacetate - Diaryl ether - Nicotinamide - Benzodioxole - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
• 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

Cibles associées (humaines)

PDE4D Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4D (1 Activities)

Discover Target: PDE4D

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

PDE4A Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4A (1 Activities)

Discover Target: PDE4A

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

PDE4B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 4B (1 Activities)

Discover Target: PDE4B

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

PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

Discover Target: PDE4A

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

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Discover Target: PDE4B

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

Cibles associées (non humaines)

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 91 mg/mL (200.26 mM); Ethanol: 20 mg/mL (44.01 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 91
• DMSO (mM) Solubilité maximale: 200.264084507042
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 454.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 454.118 Da
• Monoisotopic Mass: 454.118 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 683.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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 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 445295-04-5, the molecular formula is C23H19FN2O7, and the molecular weight is 454.4 g/mol. InChIKey CNIGFESSDPOCKS-CYBMUJFWSA-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.