Paliperidona - 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 Fórmula: C₂₃H₂₇FN₄O₃ Peso molecular: 426.48 Número CE: 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

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

A paliperidona é um antipsicótico atípico; metabolito ativo da risperidona

Specifications

Sinónimos

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

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

A paliperidona (Invega; 9-hidroxi-risperidona) é um antipsicótico atípico.A paliperidona (Invega; 9-hidroxi-risperidona) é um antipsicótico atípico.Antipsicótico atípico. Potente antagonista de D 2 e 5-HT 2A (K i = 0,4 nM para 5-HT 2A). Metabolito do risp

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Serotonin 2a (5-HT2a) receptor antagonist

Nota

Sempre que possível, deve preparar e utilizar as soluções no mesmo dia. No entanto, se precisar de preparar soluções de reserva com antecedência, recomendamos que guarde a solução como alíquotas em frascos hermeticamente fechados a -20°C. Em geral, estas podem ser utilizadas durante um mês. Antes de utilizar, e antes de abrir o frasco, recomendamos que deixe o produto equilibrar-se à temperatura ambiente durante pelo menos 1 hora. Tóxico, consulte o SDS para mais informações. Precisa de mais conselhos sobre solubilidade, utilização e manuseamento? Visite a nossa página de perguntas frequentes (FAQ) para obter mais informações.

Pureza

≥98%

Propriedades do produto

ALogP

2.2

Nomes e identificadores

Pubchem Sid

504756743

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

3

RTECS

UV1164720

Peso molecular

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
    • Classe Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Discover Target: DRD2

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

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

Discover Target: HTR2A

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

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

Discover Target: KCNH2

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

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

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

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

Discover Target: HTR2A

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

Discover Target: CACNA1C

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

ARSA Tbio Cerebroside-sulfatase (655 Activities)

Discover Target: ARSA

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

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

Discover Target: KCND3

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

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

Discover Target: SCN5A

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

Homo sapiens (32628 Activities)

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

BXPC-3 (2997 Activities)

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

PANC-1 (6144 Activities)

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

MIA PaCa-2 (5949 Activities)

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

ASPC1 (1310 Activities)

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

Liver (3974 Activities)

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

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

Discover Target: EHMT2

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

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

Discover Target: KCNQ1

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

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

Discover Target: POU2F1

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

Alvos associados (não humanos)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Brain (1 Activities)

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

Plasma (328 Activities)

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

Cerebrospinal fluid (288 Activities)

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

Slc22a3 Solute carrier family 22 member 3 (35 Activities)

Discover Target: Slc22a3

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

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

Discover Target: Cacna1c

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Chloroform (Slightly, Sonicated), Methanol (Slightly, Heated)
• Peso molecular: 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