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CP-671305 - 98%, high purity , CAS No.445295-04-5

COA

Grade & Purity:

≥98%

Cas Number: 445295-04-5
Molecular Weight: 454.4
PubChem CID: 9955578
PubChem SID: 504765151

In stock

Item Number

C412193

Grouped product items
SKU	Size	Availability	Price
C412193-5mg	5mg	3	$98.90
C412193-10mg	10mg	2	$147.90
C412193-25mg	25mg	2	$246.90
C412193-50mg	50mg	2	$444.90

PDE4 Selective Inhibitors

View related series

Metabolic Enzyme/Protease (4860) Nucleic Acid Metabolism (395) Phosphodiesterase (PDE) (252)

Basic Description

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
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	CP-671305 is a potent, selective and orally active inhibitor of phosphodiesterase-4-D (PDE4-D) with IC50 of 3 nM.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
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

Product Properties

ALogP	3.493
hba_count	7
HBD Count	1
Rotatable Bond	8

Associated Targets(Human)

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

Associated Targets(non-human)

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504765151
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504765151
IUPAC Name	(2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
INCHI	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
InChIKey	CNIGFESSDPOCKS-CYBMUJFWSA-N
Smiles	CC(C(=O)O)OC1=CC(=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=C(C=C3)OCO4)F
Isomeric 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
Molecular Weight	454.4
Reaxy-Rn	14109925
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14109925&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
K2215739	Certificate of Analysis	Aug 12, 2022	C412193
K2215536	Certificate of Analysis	Aug 12, 2022	C412193
K2215537	Certificate of Analysis	Aug 12, 2022	C412193
K2215538	Certificate of Analysis	Aug 12, 2022	C412193

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 91 mg/mL (200.26 mM); Ethanol: 20 mg/mL (44.01 mM); Water: Insoluble;
DMSO(mg / mL) Max Solubility	91
DMSO(mM) Max Solubility	200.264084507042
Water(mg / mL) Max Solubility	＜1
Molecular Weight	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 Å²
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

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