Details of the Drug

General Information of Drug (ID: DMX9W0T)

Drug Name
RS 116 0086
Synonyms RO 116 0086; RO 116-0086; RS 116-0086
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) 333.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H27NO4
IUPAC Name
(1-butylpiperidin-4-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
Canonical SMILES
CCCCN1CCC(CC1)COC(=O)C2=C3C(=CC=C2)OCCO3
InChI
InChI=1S/C19H27NO4/c1-2-3-9-20-10-7-15(8-11-20)14-24-19(21)16-5-4-6-17-18(16)23-13-12-22-17/h4-6,15H,2-3,7-14H2,1H3
InChIKey
YGXXLNHVBNARBP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10404587
TTD ID
D01KMI

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 Antagonist [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: 251).
2 A 5-HT4 receptor transmembrane network implicated in the activity of inverse agonists but not agonists. J Biol Chem. 2002 Jul 12;277(28):25502-11.