4P-PDOT   

GtoPdb Ligand ID: 1358

Synonyms: 4-phenyl-2-propionamidotetraline | N-(4-phenyltetralin-2-yl)propanamide
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 29.1
Molecular weight 279.16
XLogP 3.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(=O)NC1Cc2ccccc2C(C1)c1ccccc1
Isomeric SMILES CCC(=O)NC1Cc2ccccc2C(C1)c1ccccc1
InChI InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)
InChI Key RCYLUNPFECYGDW-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT2 receptor Hs Antagonist Antagonist 8.8 – 9.4 pKi - 1-3
pKi 8.8 – 9.4 (Ki 1.58x10-9 – 3.9x10-10 M) [1-3]
MT1 receptor Hs Antagonist Antagonist 6.2 – 7.2 pKi - 1-3
pKi 6.2 – 7.2 [1-3]