PF-04957325 - Moligand™ , Inhibitor of phosphodiesterase 8A, CAS No.1305115-80-3, Inhibitor of phosphodiesterase 8A

CAS: 1305115-80-3 Cat. No.: P612731 PubChem CID: 52938379

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of phosphodiesterase 8A

Namen und Kennungen

Kanonisches Lächeln

C1COC(CN1CC2=NC=CS2)CN3C4=NC(=NC(=C4N=N3)N)C(F)(F)F

IUPAC Name

3-[[(2R)-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine

InChIKey

VNLPYEMGHGDRRZ-MRVPVSSYSA-N

INCHI

1S/C14H15F3N8OS/c15-14(16,17)13-20-11(18)10-12(21-13)25(23-22-10)6-8-5-24(2-3-26-8)7-9-19-1-4-27-9/h1,4,8H,2-3,5-7H2,(H2,18,20,21)/t8-/m1/s1

Isomere SMILES

C1CO[C@H](CN1CC2=NC=CS2)CN3C4=NC(=NC(=C4N=N3)N)C(F)(F)F

PubChem CID

52938379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Aminopyrimidines and derivatives Aralkylamines Imidolactams Morpholines Triazoles Thiazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Alkyl fluorides Primary amines Organopnictogen compounds Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyrimidine - Aminopyrimidine - Aralkylamine - Morpholine - Oxazinane - Pyrimidine - Imidolactam - Heteroaromatic compound - Azole - 1,2,3-triazole - Triazole - Thiazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Primary amine - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Zugehörige Ziele (menschlich)

PDE8A Tclin High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (1 Activities)

Discover Target: PDE8A

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

Zugehörige Ziele (nicht menschlich)

Pde8a Phosphodiesterase 8A (1 Activities)

Discover Target: Pde8a

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 400.380 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 400.104 Da
• Monoisotopic Mass: 400.104 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 517.000
• 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