Molecule ID: 5145950

IUPAC Name: N-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide

Description: The molecule is an aromatic ether that is the 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies. It has a role as a serotonergic antagonist. It is a member of piperidines, an aromatic ether, a sulfonamide, an aromatic ketone and a member of monochlorobenzenes.

SMILES: COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1

SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][C][O][C][=C][C][Branch1][C][N][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring1]

InChI: InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 3.1