AAE-M-PBP-amine   Click here for help

GtoPdb Ligand ID: 8289

Synonyms: acetylaminoethyl-methyl-phenylbutoxyphenyl-amine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 41.57
Molecular weight 340.22
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCN(c1cccc(c1)OCCCCc1ccccc1)C
Isomeric SMILES CC(=O)NCCN(c1cccc(c1)OCCCCc1ccccc1)C
InChI InChI=1S/C21H28N2O2/c1-18(24)22-14-15-23(2)20-12-8-13-21(17-20)25-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,22,24)
InChI Key VJIVACBGAAEDPS-UHFFFAOYSA-N
References
1. Rivara S, Pala D, Lodola A, Mor M, Lucini V, Dugnani S, Scaglione F, Bedini A, Lucarini S, Tarzia G et al.. (2012)
MT1-selective melatonin receptor ligands: synthesis, pharmacological evaluation, and molecular dynamics investigation of N-{[(3-O-substituted)anilino]alkyl}amides.
ChemMedChem, 7 (11): 1954-64. [PMID:22927210]