bromocriptine   Click here for help

GtoPdb Ligand ID: 35

Synonyms: 2-bromoergocryptine | bromocryptine | CB-154 | Parlodel®
Approved drug PDB Ligand
bromocriptine is an approved drug (FDA (1978))
Compound class: Synthetic organic
Comment: Bromocriptine exhibits potent dopaminergic activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 118.21
Molecular weight 653.22
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
Isomeric SMILES CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
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
InChI Key OZVBMTJYIDMWIL-AYFBDAFISA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1978))
International Nonproprietary Names Click here for help
INN number INN
3365 bromocriptine
Synonyms Click here for help
2-bromoergocryptine | bromocryptine | CB-154 | Parlodel®
Database Links Click here for help
CAS Registry No. 25614-03-3 (source: SciFinder)
ChEBI CHEBI:3181
ChEMBL Ligand CHEMBL493
DrugBank Ligand DB01200
DrugCentral Ligand 403
GtoPdb PubChem SID 135650026
PubChem CID 31101
RCSB PDB Ligand 08Y
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Wikipedia Bromocriptine