Lerisetron - ≥98% , CAS No.143257-98-1

CAS: 143257-98-1 Cat. No.: L412789 分子式: C₁₈H₂₀N₄ 分子量: 292.38 EC番号: 852-556-6

GRADE & PURITY ≥98%

Synonyms

PWWDCRQZITYKDV-UHFFFAOYSA-N | Lerisetron [INN] | Q6528811 | 1-benzyl-2-piperazin-1-ylbenzimidazole. | BCP33052 | s2644 | UNII-Q36R82SXRG | Z2049693817 | 1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole | EX-A7543 | L-175 | 1-Benzyl-2-(1-piperazinyl)benzimi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Lerisetron (F 0930, F 0930RS) is a5-HT3 receptorantagonist with IC50 of 0.81μM.

Targets

5-HT3 receptor (Cell-free assay) 0.81 μM

Specifications

同義語

PWWDCRQZITYKDV-UHFFFAOYSA-N | Lerisetron [INN] | Q6528811 | 1-benzyl-2-piperazin-1-ylbenzimidazole. | BCP33052 | s2644 | UNII-Q36R82SXRG | Z2049693817 | 1-benzyl-2-(piperazin-1-yl)-1H-1,3-benzodiazole | EX-A7543 | L-175 | 1-Benzyl-2-(1-piperazinyl)benzimi

仕様と純度

≥98%

生化学的・生理学的メカニズム

Lerisetron (F 0930, F 0930RS) is a 5-HT3 receptor antagonist with IC50 of 0.81μM.

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。

純度

≥98%

製品の性質

ALogP

3.26

hba_count

1

HBD数

1

回転可能な結合

3

名前と識別子

パブケム・シド

504754016

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504754016

カノニカル・スマイル

C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

IUPAC Name

1-benzyl-2-piperazin-1-ylbenzimidazole

InChIKey

PWWDCRQZITYKDV-UHFFFAOYSA-N

INCHI

1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2

異性体SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

分子量

292.38

Reaxy-Rn

7651816

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7651816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzimidazoles Dialkylarylamines N-substituted imidazoles Benzene and substituted derivatives Aminoimidazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzimidazole - Dialkylarylamine - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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

関連ターゲット（人間）

HTR3A Tclin 5-hydroxytryptamine receptor 3A (1 Activities)

Discover Target: HTR3A

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

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

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

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

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

Discover Target: HTR4

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

U2OS (164939 Activities)

Explore this target

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）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

Discover Target: Htr3a

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 58 mg/mL (198.37 mM); Ethanol: 58 mg/mL (198.37 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 58
• DMSO（mM） 最大溶解度: 198.371981667693
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 292.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 292.169 Da
• Monoisotopic Mass: 292.169 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 349.000
• 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