lergotrile - Moligand™ , Agonist of 5-HT 6 receptor, CAS No.36945-03-6, Agonist of 5-HT 6 receptor

CAS: 36945-03-6 Cat. No.: L611489 PubChem CID: 6918447

GRADE & PURITY Moligand™

Synonyms

Lergo; Lergotril | O68JXU1W09 | 1-hydroxy benzotriazole | DTXSID701043282 | LY 79907 | 2-((6aR,9S,10aR)-5-chloro-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl)acetonitrile | 2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-

Storage

Room temperature

Specifications

Synonyms

Lergo; Lergotril | O68JXU1W09 | 1-hydroxy benzotriazole | DTXSID701043282 | LY 79907 | 2-((6aR, 9S, 10aR)-5-chloro-7-methyl-4, 6, 6a, 7, 8, 9, 10, 10a-octahydroindolo[4, 3-fg]quinolin-9-yl)acetonitrile | 2-[(6aR, 9S, 10aR)-5-chloro-7-methyl-6, 6a, 8, 9, 10, 10a-hexahydro-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of 5-HT 6 receptor

Names and Identifiers

• Canonical Smiles: N#CC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Cl
• IUPAC Name: 2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-yl]acetonitrile
• InChIKey: JKAHWGPTNVUTNB-IXPVHAAZSA-N
• INCHI: 1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
• Isomeric SMILES: CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N
• PubChem CID: 6918447

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Substituted pyrroles Piperidines Aryl chlorides Benzenoids Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ergoline skeleton - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - 3-alkylindole - Indole - Indole or derivatives - Alkaloid or derivatives - Isoindole or derivatives - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Piperidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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: 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

Associated Targets(Human)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

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

Associated Targets(non-human)

Felis catus (3858 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 299.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.119 Da
• Monoisotopic Mass: 299.119 Da
• Topological Polar Surface Area: 42.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 458.000
• 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