Pergolide - Moligand™, ≥97%(HPLC) , Dopamine receptor agonist, CAS No.66104-22-1, Dopamine receptor agonist

CAS: 66104-22-1 Cat. No.: P160441 Peso molecular: 314.49 Número EC: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product Description：

Pergolide is an ergoline-based dopamine receptor agonist.

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Dopamine receptor agonist

Pureza

≥97%(HPLC)

Propiedades del producto

• ALogP: 4.2

Nombres e identificadores

• Pubchem Sid: 504753648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753648
• Sonrisas canónicas: 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
• Isómeros SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
• RTECS: KE6344964
• CAS alternativo: 66104-23-2
• Peso molecular: 314.49
• Reaxy-Rn: 5091461

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Propiedades químicas y físicas

• Sensibilidad: Heat sensitive
• Punto de fusión (°C): 210℃
• Peso molecular: 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

Referencias

1. Mengwen Shi, Jiaxin Tang, Chengmei Yang, Guanlong Guo, Huaxing Ou, Weihai Chen.  (2021)  Pimavanserin, a 5-hydroxytryptamine 2A receptor inverse agonist, reverses prepulse inhibition deficits in the nucleus accumbens and ventral hippocampus.  NEUROPHARMACOLOGY,      [PMID:34666074] [10.1016/j.neuropharm.2021.108838]