Details of the Drug

General Information of Drug (ID: DMD91WS)

Drug Name
RS 57639
Synonyms
AJVNZBQUOHOEQO-UHFFFAOYSA-N; RS57639; RS-57639; [1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate; [3H]RS 57639; AC1NSKL9; GTPL236; GTPL239; PDSP1_001584; PDSP2_001568; [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl; RS57639
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 475
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H31ClN2O5
IUPAC Name
[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
Canonical SMILES
COC1=CC(=C(C=C1C(=O)OCC2CCN(CC2)CCCC3=CC4=C(C=C3)OCCO4)Cl)N
InChI
InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
InChIKey
AJVNZBQUOHOEQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311417
TTD ID
D0F3XQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 4 receptor (HTR4) TT07C3Y 5HT4R_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 4 receptor (HTR4) DTT HTR4 6.16E-01 -0.03 -0.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 239).
2 [3H]RS 57639, a high affinity, selective 5-HT4 receptor partial agonist, specifically labels guinea-pig striatal and rat cloned (5-HT4S and 5-HT4L) receptors. Neuropharmacology. 1997 Apr-May;36(4-5):671-9.