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Mesulergine hydrochloride - ≥99%(HPLC), high purity , CAS No.72786-12-0
5-HT2Aand 5-HT2Cantagonist; also D2-like partial agonist
Basic Description
Synonyms
CU 32-085 | (6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;hydrochloride | Mesulergine HCl | AKOS024456723 | DTXSID40223115 | CQ-32085 | N'-((8-alpha)-1,6-Dimethylergolin-8-yl)-N,N-dimethylsulfamide
Specifications & Purity
≥99%(HPLC)
Biochemical and Physiological Mechanisms
5-HT2Aand2Creceptor antagonist (pA2values are 9.1 for each receptor) and D2-like dopamine receptor partial agonist (Ki= 8 nM). Displays antiprolactin and antiparkinsonian effectsin vivo.
Storage Temp
Room temperature,Desiccated
Shipped In
Normal
Taxonomic Classification
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 N-alkylindoles Isoindoles and derivatives Aralkylamines N-methylpyrroles Piperidines Sulfuric acid diamides Benzenoids Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Ergoline skeleton - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - N-alkylindole - 3-alkylindole - Indole - Indole or derivatives - Isoindole or derivatives - Alkaloid or derivatives - Aralkylamine - Benzenoid - N-methylpyrrole - Sulfuric acid diamide - Piperidine - Substituted pyrrole - Heteroaromatic compound - Organic sulfuric acid or derivatives - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Amine - Hydrochloride - Organic oxygen compound - Organic oxide - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline;hydrochloride
INCHI
InChI=1S/C18H26N4O2S.ClH/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13;/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3;1H/t13-,15+,17+;/m0./s1
InChIKey
HANSYUJEPWNHIM-IVMONYBCSA-N
Smiles
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C.Cl
Isomeric SMILES
CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C.Cl
PubChem CID
155746
Molecular Weight
398.95
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 39.9, Max Conc. mM: 100; Solvent:water, Max Conc. mg/mL: 1.99, Max Conc. mM: 5 with gentle warming
Molecular Weight
399.000 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
398.154 Da
Monoisotopic Mass
398.154 Da
Topological Polar Surface Area
66.000 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
605.000
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
2
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