Details of the Drug

General Information of Drug (ID: DM6SANW)

Drug Name
TD-5108
Synonyms
Velusetrag; TD-5108; UNII-J4VNV64ARB; J4VNV64ARB; Velusetrag [USAN:INN]; SCHEMBL2917361; GTPL8425; CHEMBL2087337; Serotonin 5-HT4 Receptor Agonists; BDBM50391069; ZINC15821733; TD 5108; DB12702; compound 15 [PMID 22959244]; N-((1R,3R,5S)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide; 3-Quinolinecarboxamide, 1,2-dihydro-N-((3-endo)-8-((2R)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-meth
Indication
Disease Entry ICD 11 Status REF
Gastroparesis DA41.00 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 504.6
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H36N4O5S
IUPAC Name
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
Canonical SMILES
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O
InChI
InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1
InChIKey
HXLOHDZQBKCUCR-VTHDOGFWSA-N
Cross-matching ID
PubChem CID
11842633
CAS Number
866933-46-2
UNII
J4VNV64ARB
DrugBank ID
DB12702
TTD ID
D04GMY
VARIDT ID
DR00763
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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]
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Molecular Expression Atlas of This Drug

The Studied Disease Gastroparesis
ICD Disease Classification DA41.00
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
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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: 8425).
2 The in vitro pharmacological profile of TD-5108, a selective 5-HT(4) receptor agonist with high intrinsic activity. Naunyn Schmiedebergs Arch Pharmacol. 2008 Jul;378(1):125-37.