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LY53857 , CAS No.32896-53-0, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor
Basic Description
Synonyms
4-ISOPROPYL-7-METHYL-9-(2-HYDROXY-1-METHYLPROPOXYCARBONYL)-4,6,6.ALPHA.,7,8,9,10,10.ALPHA.-OCTAHYDROINDOLO(4,3-FG)QUINOLINE | LY-53,857 | Ergoline-8beta-carboxylic acid, 1-isopropyl-6-methyl-, 2-hydroxy-1-methylpropyl ester | 3-hydroxybutan-2-yl (2R,4R,7R
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
ANTAGONIST
Mechanism of action
Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Alkaloids and derivatives
Class
Ergoline and derivatives
Subclass
Lysergic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Lysergic acids and derivatives
Alternative Parents
Indoloquinolines Benzoquinolines Pyrroloquinolines 3-alkylindoles N-alkylindoles Piperidinecarboxylic acids Isoindoles and derivatives Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Secondary alcohols Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Lysergic acid or derivatives - Indoloquinoline - Benzoquinoline - Pyrroloquinoline - N-alkylindole - 3-alkylindole - Quinoline - Indole - Indole or derivatives - Isoindole or derivatives - Piperidinecarboxylic acid - Aralkylamine - Benzenoid - Piperidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as lysergic acids and derivatives. These are alkaloids with a structure based on the lysergic acid skeleton.
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
3-hydroxybutan-2-yl (2R,4R,7R)-6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
INCHI
InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1
InChIKey
JQYLIGHHVGCTPR-LYRPIDSHSA-N
Smiles
CC(C(O)C)OC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C(C)C
Isomeric SMILES
CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4
PubChem CID
3034814
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
384.500 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
384.241 Da
Monoisotopic Mass
384.241 Da
Topological Polar Surface Area
54.700 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
582.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
3
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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