CHEBI:64081 - RS 39604 hydrochloride

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name RS 39604 hydrochloride
ChEBI ID CHEBI:64081
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C26H37Cl2N3O6S
Net Charge 0
Average Mass 590.55900
Monoisotopic Mass 589.17801
InChI InChI=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
InChIKey QSMYZGMJSGUWPM-UHFFFAOYSA-N
SMILES Cl.COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1
Roles Classification
Biological Role(s): serotonergic antagonist
Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
Application(s): serotonergic antagonist
Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or serotonergic agonists.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-(2-methylsulphonylamino)ethyl-4-piperidinyl)-1-propanone hydrochloride ChemIDplus
RS 67506 ChemIDplus
RS-67506 ChemIDplus
RS67506 ChemIDplus
Registry Numbers Types Sources
168986-61-6 CAS Registry Number ChemIDplus
8889150 Reaxys Registry Number Reaxys
Last Modified
02 March 2012