METHYSERGIDE MALEATE

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Search structure


Trade Names	SANSERT
Synonyms	Methysergide hydrogen maleate Methysergide maleate NSC-759143 Sansert
Status
Molecule Category	Mixture
UNII	2U7H1466GH


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	LWYXFDXUMVEZKS-TZTNOGQLSA-N
Smiles	CCC(CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?,19-;/m1./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H31N3O6
Molecular Weight	469.54
AlogP	1.94
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.5
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Serotonin 1a (5-HT1a) receptor partial agonist	PARTIAL AGONIST	ISBN PubMed


Protein: Serotonin 1a (5-HT1a) receptor Description: 5-hydroxytryptamine receptor 1A Organism : Homo sapiens P08908 ENSG00000178394










Protein: Serotonin 2c (5-HT2c) receptor Description: 5-hydroxytryptamine receptor 2C Organism : Homo sapiens P28335 ENSG00000147246











Protein: Serotonin 2b (5-HT2b) receptor Description: 5-hydroxytryptamine receptor 2B Organism : Homo sapiens P41595 ENSG00000135914

Cross References

Resources	Reference
ChEBI	584020
ChEMBL	CHEMBL3989558
FDA SRS	2U7H1466GH
Guide to Pharmacology	134
KEGG	C07199
PubChem	5281073

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).