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CHEBI:64081 - RS 39604 hydrochloride

ChEBI IDCHEBI:64081
ChEBI NameRS 39604 hydrochloride
Stars
DefinitionA hydrochloride salt obtained by mixing equimolar amounts of RS 39604 with hydrochloric acid. 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 α1C receptors. The ketone group gives RS 39604 a relatively long half life; it is also orally active and so suitable for in vivo studies.
Last Modified2 March 2012
SubmitterSteve
DownloadsMolfile
FormulaC26H36ClN3O6S.HCl
Net Charge0
Average Mass590.570
Monoisotopic Mass589.17801
SMILESCOc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1.Cl
InChIInChI=1S/C26H36ClN3O6S.ClH/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;1H
InChIKeyQSMYZGMJSGUWPM-UHFFFAOYSA-N
Roles Classification
Biological Role:
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
Application:
serotonergic antagonist  Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
ChEBI Ontology
Outgoing Relation(s)
RS 39604 hydrochloride (CHEBI:64081) has part RS 39604(1+) (CHEBI:64082)
RS 39604 hydrochloride (CHEBI:64081) has role serotonergic antagonist (CHEBI:48279)
RS 39604 hydrochloride (CHEBI:64081) is a hydrochloride (CHEBI:36807)
IUPAC Name 
N-{2-[4-(3-{4-amino-5-chloro-2-[(3,5-dimethoxybenzyl)oxy]phenyl}-3-oxopropyl)piperidin-1-yl]ethyl}methanesulfonamide hydrochloride
Synonyms  Source
RS-67506ChemIDplus
RS67506ChemIDplus
RS 67506ChemIDplus
1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-(2-methylsulphonylamino)ethyl-4-piperidinyl)-1-propanone hydrochlorideChemIDplus
Registry NumbersSources
Reaxys:8889150Reaxys
CAS:168986-61-6ChemIDplus