Details of the Drug

General Information of Drug (ID: DMFU9VH)

Drug Name
GR-113808
Synonyms CHEMBL518682; GTPL259; [3H]GR 113808; GR 125487 [H3]; [1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 393.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H27N3O4S
IUPAC Name
[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-methylindole-3-carboxylate
Canonical SMILES
CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C
InChI
InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3
InChIKey
MOZPSIXKYJUTKI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
119376
ChEBI ID
CHEBI:73380
CAS Number
144625-51-4
TTD ID
D08JLW

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 Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
5-hydroxytryptamine receptor 4 (HTR4) OTBIB44K 5HT4R_HUMAN Protein Interaction/Cellular Processes [3]
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: 259).
2 Synthesis of specific bivalent probes that functionally interact with 5-HT(4) receptor dimers. J Med Chem. 2007 Sep 6;50(18):4482-92.
3 New arylpiperazine derivatives as antagonists of the human cloned 5-HT(4) receptor isoforms. J Med Chem. 2000 Oct 5;43(20):3761-9. doi: 10.1021/jm0009538.