ペルゴリド - Moligand™, ≥97%(HPLC) , Dopamine receptor agonist, CAS No.66104-22-1, Dopamine receptor agonist

CAS: 66104-22-1 Cat. No.: P160441 分子式: C₁₉H₂₆N₂S 分子量: 314.49 EC番号: 811-107-4

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

BPBio1_000254 | 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide) | KBio2_002127 | BRD-K60770992-066-15-1 | D08339 | KBioGR_001409 | (8beta)-8-[(methylthio)methyl]-6-propylergoline | P2200 | BIDD:GT0177 | PER

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

製品概要：ペルゴライドは、エルゴリンベースのドーパミン受容体作動薬である。

ペルゴライドは、エルゴリンベースのドパミン受容体作動薬である。

Specifications

同義語

BPBio1_000254 | 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide) | KBio2_002127 | BRD-K60770992-066-15-1 | D08339 | KBioGR_001409 | (8beta)-8-[(methylthio)methyl]-6-propylergoline | P2200 | BIDD:GT0177 | PER

仕様と純度

Moligand™, ≥97%(HPLC)

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Dopamine receptor agonist

純度

≥97%(HPLC)

製品の性質

ALogP

4.2

名前と識別子

パブケム・シド

504753648

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504753648

カノニカル・スマイル

CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC

IUPAC Name

(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

InChIKey

YEHCICAEULNIGD-MZMPZRCHSA-N

INCHI

1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

異性体SMILES

CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC

RTECS

KE6344964

代替CAS番号

66104-23-2

分子量

314.49

Reaxy-Rn

5091461

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Indoloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Indoloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoloquinolines
• Alternative Parents: Ergoline and derivatives Benzoquinolines Pyrroloquinolines 3-alkylindoles Isoindoles and derivatives Aralkylamines Benzenoids Piperidines Pyrroles Heteroaromatic compounds Trialkylamines Dialkylthioethers Azacyclic compounds Sulfenyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ergoline skeleton - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - 3-alkylindole - Indole - Indole or derivatives - Alkaloid or derivatives - Isoindole or derivatives - Aralkylamine - Benzenoid - Piperidine - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Sulfenyl compound - Dialkylthioether - Azacycle - Thioether - Amine - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline.
• External Descriptors: organic heterotetracyclic compound - methyl sulfide - diamine

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）

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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

DRD1 Tclin D(1A) dopamine receptor (0 Activities)

Discover Target: DRD1

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

DRD2 Tclin D(2) dopamine receptor (7 Activities)

Discover Target: DRD2

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

DRD4 Tchem D(4) dopamine receptor (1 Activities)

Discover Target: DRD4

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

DRD3 Tclin D(3) dopamine receptor (5 Activities)

Discover Target: DRD3

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

DRD5 Tchem D(1B) dopamine receptor (0 Activities)

Discover Target: DRD5

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

HTR1B Tclin 5-hydroxytryptamine receptor 1B (1 Activities)

Discover Target: HTR1B

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

ADRA2B Tclin Alpha-2B adrenergic receptor (3 Activities)

Discover Target: ADRA2B

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

ADRA2C Tclin Alpha-2C adrenergic receptor (1 Activities)

Discover Target: ADRA2C

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

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

Discover Target: HTR2A

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

HTR7 Tclin 5-hydroxytryptamine receptor 7 (0 Activities)

Discover Target: HTR7

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

ADRA2A Tclin Alpha-2A adrenergic receptor (2 Activities)

Discover Target: ADRA2A

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

HTR1D Tclin 5-hydroxytryptamine receptor 1D (1 Activities)

Discover Target: HTR1D

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

HTR2C Tclin 5-hydroxytryptamine receptor 2C (1 Activities)

Discover Target: HTR2C

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

HTR1A Tclin 5-hydroxytryptamine receptor 1A (3 Activities)

Discover Target: HTR1A

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

HTR6 Tchem 5-hydroxytryptamine receptor 6 (3 Activities)

Discover Target: HTR6

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

HTR2B Tclin 5-hydroxytryptamine receptor 2B (3 Activities)

Discover Target: HTR2B

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

化学的性質と物理的性質

• 感度: Heat sensitive
• 融点（°C）: 210℃
• 分子量: 314.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 314.182 Da
• Monoisotopic Mass: 314.182 Da
• Topological Polar Surface Area: 44.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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