NICERGOLINE

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Synonyms
Status
Molecule Category Free-form
ATC C04AE02
UNII JCV8365FWN
EPA CompTox DTXSID7045607

Structure

InChI Key YSEXMKHXIOCEJA-FVFQAYNVSA-N
Smiles CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
InChI
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26BrN3O3
Molecular Weight 484.39
AlogP 3.91
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 56.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

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
- - - - 91.22-124.07
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 91.22-124.07

Cross References

Resources Reference
ChEBI 31902
ChEMBL CHEMBL1372950
DrugBank DB00699
DrugCentral 1910
FDA SRS JCV8365FWN
Human Metabolome Database HMDB0014837
PharmGKB PA164743014
PubChem 34040
SureChEMBL SCHEMBL22964
ZINC ZINC000003873817
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