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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Specialist databases
GPCRdb Ligand idalopirdine
Other databases
CAS Registry No. 467459-31-0 (source: PubChem)
ChEMBL Ligand CHEMBL3286580
GtoPdb PubChem SID 252166889
PubChem CID 21071390
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UniChem Compound Search for chemical match using the InChIKey YBAWYTYNMZWMMJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YBAWYTYNMZWMMJ-UHFFFAOYSA-N