BPN14770 - Moligand™, ≥98% , Allosteric modulator of phosphodiesterase 4D, CAS No.1606974-33-7, Allosteric modulator of phosphodiesterase 4D

CAS: 1606974-33-7 Cat. No.: B413658 Formule: C₂₁H₁₅ClF₃NO₂ Poids moléculaire: 405.8 Numéro CE: 187-993-5

GRADE & PURITY Moligand™, ≥98%

Synonyms

ZATOLMILAST [INN] | Zatolmilast | HY-117571 | 2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid | 1606974-33-7 | s6844 | Benzeneacetic acid, 4-((2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl)methyl)- | 2-[4-[[2-(3-ch

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

BPN14770 is a selective allosteric inhibitor ofphosphodiesterase 4D (PDE4D)with IC50 of 7.8 nM and 7.4 nM for PDE4D7 and PDE4D3, respectively.

Targets

PDE4D3 (Cell-free assay); PDE4D7 (Cell-free assay) 7.4 nM; 7.8 nM

Specifications

Synonymes

ZATOLMILAST [INN] | Zatolmilast | HY-117571 | 2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid | 1606974-33-7 | s6844 | Benzeneacetic acid, 4-((2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl)methyl)- | 2-[4-[[2-(3-ch

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

BPN14770 is a selective allosteric inhibitor of phosphodiesterase 4D (PDE4D) with IC50 of 7.8 nM and 7.4 nM for PDE4D7 and PDE4D3, respectively.

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.

Grade

Moligand™

Type d'action

ALLOSTERIC MODULATOR

Mécanisme d'action

Allosteric modulator of phosphodiesterase 4D

Pureté

≥98%

Propriétés du produit

• ALogP: 6.3
• hba_count: 2
• Liaison rotative: 6

Noms et identifiants

• Pubchem Sid: 504772561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772561
• Sourires canoniques: C1=CC(=CC(=C1)Cl)C2=NC(=CC(=C2)CC3=CC=C(C=C3)CC(=O)O)C(F)(F)F
• IUPAC Name: 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]acetic acid
• InChIKey: LTSUMTMGJHPGFX-UHFFFAOYSA-N
• INCHI: 1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
• Isomères SMILES: C1=CC(=CC(=C1)Cl)C2=NC(=CC(=C2)CC3=CC=C(C=C3)CC(=O)O)C(F)(F)F
• CAS alternatif: 1606974-33-7
• Termes d'entrée MeSH: 2-(4-((2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetic acid;BPN14770
• Poids moléculaire: 405.8
• Reaxy-Rn: 26827686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26827686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

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

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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PDE7B Tclin Phosphodiesterase 7B (96 Activities)

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PDE1A Tclin Phosphodiesterase 1A (251 Activities)

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PDE1B Tclin Phosphodiesterase 1B (178 Activities)

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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

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PDE1C Tclin Phosphodiesterase 1C (228 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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PDE3B Tclin Phosphodiesterase 3B (312 Activities)

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PDE4C Tclin Phosphodiesterase 4C (258 Activities)

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PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

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PDE11A Tchem Phosphodiesterase 11A (449 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)

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PDE10A Tclin Phosphodiesterase 10A (5542 Activities)

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PDE2A Phosphodiesterase 2A (77 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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PDE6C Phosphodiesterase 6C (1 Activities)

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Pde8a Phosphodiesterase 8A (1 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 81 mg/mL (199.6 mM); Ethanol: 81 mg/mL (199.6 mM); Water: ˂1 mg/mL
• DMSO (mg/mL) Solubilité maximale: 81
• DMSO (mM) Solubilité maximale: 199.605717102021
• Eau (mg/mL) Solubilité maximale: ˂1
• Poids moléculaire: 405.800 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 405.074 Da
• Monoisotopic Mass: 405.074 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 522.000
• 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