ERGOLOID MESYLATES

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
ATC C04AE01
UNII X3S33EX3KW

Structure

InChI Key PBKVEOSEPXMKDN-LZHUFOCISA-N
Smiles CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+;;;;/m1111..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C134H184N20O32S4
Molecular Weight 2715.32
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Bioactivity

Mechanism of Action Action Reference
Adrenergic receptor alpha antagonist ANTAGONIST PubMed
Protein: Serotonin 1a (5-HT1a) receptor
Description: 5-hydroxytryptamine receptor 1A
Organism : Homo sapiens
P08908 ENSG00000178394
Protein: Adrenergic receptor alpha
Description: Alpha-2A adrenergic receptor
Organism : Homo sapiens
P08913 ENSG00000150594
Protein: Dopamine receptor
Description: D(2) dopamine receptor
Organism : Homo sapiens
P14416 ENSG00000149295
Protein: Adrenergic receptor alpha
Description: Alpha-2B adrenergic receptor
Organism : Homo sapiens
P18089 ENSG00000274286
Protein: Adrenergic receptor alpha
Description: Alpha-2C adrenergic receptor
Organism : Homo sapiens
P18825 ENSG00000184160
Protein: Dopamine receptor
Description: D(1A) dopamine receptor
Organism : Homo sapiens
P21728 ENSG00000184845
Protein: Dopamine receptor
Description: D(4) dopamine receptor
Organism : Homo sapiens
P21917 ENSG00000069696
Protein: Dopamine receptor
Description: D(1B) dopamine receptor
Organism : Homo sapiens
P21918 ENSG00000169676
Protein: Adrenergic receptor alpha
Description: Alpha-1D adrenergic receptor
Organism : Homo sapiens
P25100 ENSG00000171873
Protein: Serotonin 1b (5-HT1b) receptor
Description: 5-hydroxytryptamine receptor 1B
Organism : Homo sapiens
P28222 ENSG00000135312
Protein: Adrenergic receptor alpha
Description: Alpha-1A adrenergic receptor
Organism : Homo sapiens
P35348 ENSG00000120907
Protein: Adrenergic receptor alpha
Description: Alpha-1B adrenergic receptor
Organism : Homo sapiens
P35368 ENSG00000170214
Protein: Dopamine receptor
Description: D(3) dopamine receptor
Organism : Homo sapiens
P35462 ENSG00000151577

Cross References

Resources Reference
ChEMBL CHEMBL2311030
FDA SRS X3S33EX3KW
CONTENTS