Ocaperidone - Moligand™, ≥98% , Agonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor, CAS No.129029-23-8, Agonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor

CAS: 129029-23-8 Cat. No.: O404824 Summenformel: C₂₄H₂₅FN₄O₂ Molekulargewicht: 420.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

Sulfadimethylpyrimidine | Raziosulfa | 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one | UNII-26HUS7139V | DB06229 | Ocaperidone (USAN) | AKOS030530792 | NSC 77120 | Ocaperidona [INN-Spanish] | OCAP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Product description：

Ocaperidone is an effective antipsychotic agent, acting as a potent 5-HT2 and dopamine D2 antagonist, and a 5-HT1A agonist, with Kis of 0.14 nM, 0.46 nM, 0.75 nM, 1.6 nM and 5.4 nM for 5-HT2, a1-adrenergic receptor, dopamine D2, histamine H1 and a2-adrenergic receptor, respectively, and a pEC50 and pKi of 7.60 and 8.08 for h5-HT1A.

Specifications

Synonyme

Sulfadimethylpyrimidine | Raziosulfa | 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,9-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one | UNII-26HUS7139V | DB06229 | Ocaperidone (USAN) | AKOS030530792 | NSC 77120 | Ocaperidona [INN-Spanish] | OCAP

Spezifikationen & Reinheit

Moligand™, ≥98%

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

AGONIST, ANTAGONIST

Mechanismus der Wirkung

Agonist of 5-HT 1A receptor;Antagonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488184648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184648
• Kanonisches Lächeln: CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• InChIKey: ZZQNEJILGNNOEP-UHFFFAOYSA-N
• INCHI: 1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
• Isomere SMILES: CC1=CC=CN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
• Molekulargewicht: 420.49
• Reaxy-Rn: 8654561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8654561&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Benzisoxazoles Aralkylamines Methylpyridines Pyrimidones Aryl fluorides Benzenoids Piperidines Isoxazoles Heteroaromatic compounds Lactams Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Benzisoxazole - Methylpyridine - Aralkylamine - Pyrimidone - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Benzenoid - Pyrimidine - Azole - Isoxazole - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. 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)

HTR1B Tclin 5-hydroxytryptamine receptor 1B (0 Activities)

Discover Target: HTR1B

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (0 Activities)

Discover Target: HTR1D

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (1 Activities)

Discover Target: HTR1A

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

Zugehörige Ziele (nicht menschlich)

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

• Schmelzpunkt (°C): 182 °C
• Molekulargewicht: 420.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 420.196 Da
• Monoisotopic Mass: 420.196 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 856.000
• 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