idalopirdine   Click here for help

GtoPdb Ligand ID: 8689

Synonyms: compound 52 [4] | Lu AE58054 | LU-AE58054
Compound class: Synthetic organic
Comment: Idalopirdine is a serotonin 5-HT6 receptor antagonist [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 37.05
Molecular weight 398.14
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(c1)OCC(C(F)F)(F)F
Isomeric SMILES Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(c1)OCC(C(F)F)(F)F
InChI InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
InChI Key YBAWYTYNMZWMMJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
International Nonproprietary Names Click here for help
INN number INN
9866 idalopirdine
Synonyms Click here for help
compound 52 [4] | Lu AE58054 | LU-AE58054
Database Links Click here for help
CAS Registry No. 467459-31-0 (source: PubChem)
ChEMBL Ligand CHEMBL3286580
GtoPdb PubChem SID 252166889
PubChem CID 21071390
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