BROMOCRIPTINE MESYLATE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII FFP983J3OD
EPA CompTox DTXSID6020197
Parent Compound: BROMOCRIPTINE

Structure

InChI Key NOJMTMIRQRDZMT-GSPXQYRGSA-N
Smiles CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChI
InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H44BrN5O8S
Molecular Weight 750.71
AlogP 3.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 118.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Mechanism of Action Action Reference
D2-like dopamine receptor agonist AGONIST PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -0.33-9.94
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 67.37-84.69
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 67.37-84.69
Electrophorus electricus
- - - -
Equus caballus
- - - - 9.94
Plasmodium falciparum 7G8
- 794.33 - - -

Cross References

Resources Reference
ChEBI 3182
ChEMBL CHEMBL1200503
FDA SRS FFP983J3OD
Guide to Pharmacology 35
KEGG C06856
PDB 08Y
PubChem 31100
SureChEMBL SCHEMBL40559
ZINC ZINC53683151
CONTENTS