BROMOCRIPTINE

Search structure
Synonyms:
Status: Approved (1978)
Entry Type: Small molecule
Molecule Category: Parent
ATC: G02CB01
UNII: 3A64E3G5ZO

Structure
InChI Key OZVBMTJYIDMWIL-AYFBDAFISA-N
Smile 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
InChI
InChI=1S/C32H40BrN5O5/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/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40BrN5O5
Molecular Weight 654.61
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

Primary Target
D2 receptor
D3 receptor
D4 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 2000-2999.16 - - -
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 10.39
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 12.3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 15 - 5.533-26 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
0.5012 27.9-27.9 4-17 0.527-15 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
1584.89 103 - 10-119 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 2281 - 1521 -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - 2810-3960 -
Unclassified protein
13000-13040 13040-21600 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Peripartum Cardiomyopathy 3 D000099088 ClinicalTrials
Ovarian Hyperstimulation Syndrome 2 D016471 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials
Obesity 2 D009765 ClinicalTrials
Intellectual Disability 2 D008607 ClinicalTrials
Adenomyosis 1 D062788 ClinicalTrials
Anorexia Nervosa 1 D000856 ClinicalTrials
Alzheimer Disease 1 D000544 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 25614-03-3
ChEBI 3181
ChEMBL CHEMBL493
DrugBank DB01200
DrugCentral 403
EPA CompTox DTXSID1022687
FDA SRS 3A64E3G5ZO
Human Metabolome Database HMDB15331
Guide to Pharmacology 35
KEGG C06856
PDB 08Y
PharmGKB PA448671
PubChem 31101
SureChEMBL SCHEMBL25297
ZINC ZINC000053683151
CONTENTS