PF-04995274   

GtoPdb Ligand ID: 9059

Synonyms: compound 2d [PMID: 22974325] | PF 04995274 | PF04995274
Compound class: Synthetic organic
Comment: PF-04995274 is a serotonin 5-HT4 receptor partial agonist, developed as a potential pro-cognitive agent for the treatment of Alzheimer's disease (AD) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 86.42
Molecular weight 432.23
XLogP 2.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)OC1COCC1
Isomeric SMILES OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)O[C@H]1COCC1
InChI InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2/t18-/m1/s1
InChI Key WLLOFQROROXOMO-GOSISDBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[[4-[[4-[(3R)-oxolan-3-yl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol
Synonyms
compound 2d [PMID: 22974325] | PF 04995274 | PF04995274
Database Links
BindingDB Ligand 50398598
CAS Registry No. 1331782-27-4 (source: PubChem)
ChEMBL Ligand CHEMBL2152922
GtoPdb PubChem SID 315661144
PubChem CID 53354764
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