NICERGOLINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C04AE02
UNII: JCV8365FWN

Structure
InChI Key YSEXMKHXIOCEJA-FVFQAYNVSA-N
Smile 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
Hydrogen Bond Donor 0.0
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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Schizophrenia 3 D012559 ClinicalTrials
Anxiety 3 D001007 ClinicalTrials
Dementia 3 D003704 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 27848-84-6
ChEBI 31902
ChEMBL CHEMBL1372950
DrugBank DB00699
DrugCentral 1910
EPA CompTox DTXSID7045607
FDA SRS JCV8365FWN
Human Metabolome Database HMDB0014837
PharmGKB PA164743014
PubChem 34040
SureChEMBL SCHEMBL22964
ZINC ZINC000003873817
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