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 分子式: C₂₃H₂₇FN₄O₃ 分子量: 426.48 EC番号: 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

概要

Paliperidone is an atypical antipsychotic; active metabolite of risperidone

Specifications

同義語

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

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Serotonin 2a (5-HT2a) receptor antagonist

注

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.

純度

≥98%

製品の性質

ALogP

2.2

名前と識別子

パブケム・シド

504756743

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

3

RTECS

UV1164720

分子量

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
    • 分類 Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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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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)

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

関連ターゲット（非人間）

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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Plasma (328 Activities)

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Cerebrospinal fluid (288 Activities)

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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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Chloroform (Slightly, Sonicated), Methanol (Slightly, Heated)
• 分子量: 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