Paliperidone - Moligand™, ≥98% , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.144598-75-4, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 144598-75-4 Cat. No.: P120141 Summenformel: C₂₃H₂₇FN₄O₃ Molekulargewicht: 426.48 EG-Nummer: 620-493-1

GRADE & PURITY Moligand™, ≥98%

Synonyms

9-hydroxy risperidone | N05AX13 | Q423292 | racemic paliperidone | RAC 9-HYDROXY RISPERIDONE | SR-02000000862 | FT-0670102 | paliperidonum | Tox21_500562 | (+/-)-2-HYDROXYISOPENTANOIC ACID | PB27526 | Invega | PALIPERIDONE (MART.) | Invega (TN) | MFCD0087

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Paliperidone is an atypical antipsychotic; active metabolite of risperidone

Specifications

Synonyme

9-hydroxy risperidone | N05AX13 | Q423292 | racemic paliperidone | RAC 9-HYDROXY RISPERIDONE | SR-02000000862 | FT-0670102 | paliperidonum | Tox21_500562 | (+/-)-2-HYDROXYISOPENTANOIC ACID | PB27526 | Invega | PALIPERIDONE (MART.) | Invega (TN) | MFCD0087

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Paliperidone(Invega; 9-hydroxyrisperidone) is an atypical antipsychotic.Paliperidone (Invega; 9-hydroxyrisperidone) is an atypical antipsychotic.Atypical antipsychotic. Potent D 2 and 5-HT 2A antagonist (K i = 0.4 nM for 5-HT 2A ). Metabolite of risperido

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

ANTAGONIST

Mechanismus der Wirkung

Serotonin 2a (5-HT2a) receptor antagonist

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Produkteigenschaften

ALogP

2.2

Namen und Kennungen

Pubchem Sid

504756743

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756743

Kanonisches Lächeln

CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

IUPAC Name

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

InChIKey

PMXMIIMHBWHSKN-UHFFFAOYSA-N

INCHI

1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3

Isomere SMILES

CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

WGK Deutschland

3

RTECS

UV1164720

Molekulargewicht

426.48

Reaxy-Rn

8808385

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8808385&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 Pyrimidones Aryl fluorides Benzenoids Piperidines Pyridines and derivatives Isoxazoles Heteroaromatic compounds Lactams Secondary alcohols Trialkylamines Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Benzisoxazole - Pyrimidone - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - Piperidine - Pyridine - Pyrimidine - Heteroaromatic compound - Azole - Isoxazole - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - 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: organofluorine compound - secondary alcohol - pyridopyrimidine - 1,2-benzoxazoles - heteroarylpiperidine

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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DRD2 Tclin D(2) dopamine receptor (1 Activities)

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HTR2A Tclin 5-hydroxytryptamine receptor 2A (1 Activities)

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KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (6 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)

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ARSA Tbio Cerebroside-sulfatase (655 Activities)

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KCND3 Tclin Voltage-gated potassium channel subunit Kv4.3 (100 Activities)

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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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Homo sapiens (32628 Activities)

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BXPC-3 (2997 Activities)

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PANC-1 (6144 Activities)

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MIA PaCa-2 (5949 Activities)

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ASPC1 (1310 Activities)

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Liver (3974 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

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POU2F1 Tbio POU domain, class 2, transcription factor 1 (93 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Brain (1 Activities)

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Plasma (328 Activities)

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Cerebrospinal fluid (288 Activities)

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Slc22a3 Solute carrier family 22 member 3 (35 Activities)

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Cacna1c Voltage-gated L-type calcium channel (1164 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Chloroform (Slightly, Sonicated), Methanol (Slightly, Heated)
• Molekulargewicht: 426.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 426.207 Da
• Monoisotopic Mass: 426.207 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 764.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1