PDE10-IN-1 - Moligand™, ≥99% , CAS No.1516896-09-5

CAS: 1516896-09-5 Cat. No.: P648915 Summenformel: C₂₁H₁₉N₇ Molekulargewicht: 369.42 PubChem CID: 72709059

GRADE & PURITY Moligand™, ≥99%

Synonyms

3-methyl-2-((1R,2R)-2-(5-methyl-8-methylene-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)imidazo[2,1-f][1,6]naphthyridine | 2-((1R,2R)-2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)-3-methylimidazo[2,1-f][1,6]naphthyridine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

PDE10-IN-1 is a potent PDE10-IN-1 inhibitor extracted from Patent WO 2013192273 A1, for treating CNS and metabolic disorders.

Specifications

Synonyme

3-methyl-2-((1R,2R)-2-(5-methyl-8-methylene-7,8-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)imidazo[2,1-f][1,6]naphthyridine | 2-((1R,2R)-2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl)-3-methylimidazo[2,1-f][1,6]naphthyridine

Spezifikationen & Reinheit

Moligand™, ≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC1=CN=C(C2=NC(=NN12)C3CC3C4=C(N5C=CC6=C(C5=N4)C=CC=N6)C)C
• IUPAC Name: 2-[(1R,2R)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)cyclopropyl]-3-methylimidazo[2,1-f][1,6]naphthyridine
• InChIKey: ZLHNYULRKIEGAY-HZPDHXFCSA-N
• INCHI: 1S/C21H19N7/c1-11-10-23-12(2)20-25-19(26-28(11)20)16-9-15(16)18-13(3)27-8-6-17-14(21(27)24-18)5-4-7-22-17/h4-8,10,15-16H,9H2,1-3H3/t15-,16-/m1/s1
• Isomere SMILES: CC1=CN=C(C2=NC(=NN12)[C@@H]3C[C@H]3C4=C(N5C=CC6=C(C5=N4)C=CC=N6)C)C
• PubChem CID: 72709059
• Molekulargewicht: 369.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Triazolopyrazines Imidazo[1,2-a]pyridines Pyridines and derivatives Pyrazines N-substituted imidazoles Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Imidazo[1,2-a]pyridine - Triazolopyrazine - Pyridine - Pyrazine - N-substituted imidazole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Imidazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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 (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 2 mg/mL (5.41 mM; Need ultrasonic)
• Molekulargewicht: 369.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 369.17 Da
• Monoisotopic Mass: 369.17 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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