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

CAS: 143257-98-1 Cat. No.: L412789 분자식: C₁₈H₂₀N₄ 분자량: 292.38 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

제품 특성

• ALogP: 3.26
• hba_count: 1
• HBD 수: 1
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 504754016
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754016
• 정식 스마일: 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
• 이성체 SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4
• 분자량: 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
    • 분류 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 58 mg/mL (198.37 mM); Ethanol: 58 mg/mL (198.37 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 58
• DMSO(mM) 최대 용해도: 198.371981667693
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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