DIHYDROERGOTAMINE MESYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 81AXN7R2QT
Parent Compound: DIHYDROERGOTAMINE

Structure

InChI Key ADYPXRFPBQGGAH-UMYZUSPBSA-N
Smiles CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChI
InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H41N5O8S
Molecular Weight 679.8
AlogP 2.08
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 118.21
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 1d (5-HT1d) receptor agonist AGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 10.07-27.06
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 10.07-27.06
Plasmodium falciparum
- 22-933 - - -
Plasmodium falciparum 7G8
- 199.53-371 - - -
Plasmodium falciparum D10
- 276 - - -
Plasmodium falciparum HB3
- 794.33-891 - - -

Target Conservation

Protein: Serotonin 1d (5-HT1d) receptor
Description: 5-hydroxytryptamine receptor 1D
Organism : Homo sapiens
P28221 ENSG00000179546

Cross References

Resources Reference
ChEBI 59756
ChEMBL CHEMBL1200517
FDA SRS 81AXN7R2QT
Guide to Pharmacology 121
KEGG C07798
PubChem 71171
SureChEMBL SCHEMBL40843
ZINC ZINC03978005
CONTENTS