SCH51866 - Moligand™ , Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A, CAS No.167298-74-0, Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A

CAS: 167298-74-0 Cat. No.: S613493 PubChem CID: 15473392

GRADE & PURITY Moligand™

Synonyms

(11R,15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,3,5,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2(6),3,9-trien-7-one | Q15634078 | SCH 51866 | (11R,15S)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7

Storage

Room temperature

Specifications

同義語

(11R,15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,3,5,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2(6),3,9-trien-7-one | Q15634078 | SCH 51866 | (11R,15S)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A

名前と識別子

• カノニカル・スマイル: Cn1c(=O)c2[nH]c(nc2n2c1=N[C@H]1[C@@H]2CCC1)Cc1ccc(cc1)C(F)(F)F
• IUPAC Name: (11R,15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,3,5,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2(6),3,9-trien-7-one
• InChIKey: JOSMPBVYYKRYLG-OLZOCXBDSA-N
• INCHI: 1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m1/s1
• 異性体SMILES: CN1C(=O)C2=C(N=C(N2)CC3=CC=C(C=C3)C(F)(F)F)N4C1=N[C@H]5[C@@H]4CCC5
• PubChem CID: 15473392

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Purines and purine derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Imidazoles Imidazolines Guanidines Azacyclic compounds Carboximidamides Carboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Amines Alkyl fluorides Organooxygen compounds Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Imidazopyrimidine - Purine - Imidolactam - Azole - Imidazole - 2-imidazoline - Vinylogous amide - Heteroaromatic compound - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Alkyl fluoride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

関連ターゲット（人間）

PDE9A Tchem High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (1 Activities)

Discover Target: PDE9A

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

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (2 Activities)

Discover Target: PDE5A

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

PDE1C Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (1 Activities)

Discover Target: PDE1C

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

PDE1A Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (1 Activities)

Discover Target: PDE1A

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

PDE7B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 7B (1 Activities)

Discover Target: PDE7B

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

PDE1B Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (1 Activities)

Discover Target: PDE1B

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

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 389.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 389.146 Da
• Monoisotopic Mass: 389.146 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 675.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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

The CAS Number is 167298-74-0. InChIKey JOSMPBVYYKRYLG-OLZOCXBDSA-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.