VU0404251   Click here for help

GtoPdb Ligand ID: 6410

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 51.22
Molecular weight 330.17
XLogP 4.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1cccc(c1)COc1ccc(cn1)C(=O)NC(C(C)(C)C)C
Isomeric SMILES Fc1cccc(c1)COc1ccc(cn1)C(=O)N[C@@H](C(C)(C)C)C
InChI InChI=1S/C19H23FN2O2/c1-13(19(2,3)4)22-18(23)15-8-9-17(21-11-15)24-12-14-6-5-7-16(20)10-14/h5-11,13H,12H2,1-4H3,(H,22,23)/t13-/m1/s1
InChI Key VOYBJCDMLJODRK-CYBMUJFWSA-N
References
1. Manka JT, Vinson PN, Gregory KJ, Zhou Y, Williams R, Gogi K, Days E, Jadhav S, Herman EJ, Lavreysen H et al.. (2012)
Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover.
Bioorg Med Chem Lett, 22 (20): 6481-5. [PMID:22981332]