Details of the Drug

General Information of Drug (ID: DMBUSNL)

Drug Name
Pumosetrag
Synonyms
DDP-733; MKC-733; N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide; N-((3R)-1-Azabicyclo(2.2.2)oct-3-yl)-7-oxo-4,7-dihydrothieno(3,2-b)pyridine-6-carboxamide; N-(1-azabicyclo[2.2.2]oct-8-yl)-2-oxo-9-thia-5-azabicyclo[4.3.0]nona-3,7,10-triene-3-carboxamide
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 2 [1]
Gastro-oesophageal reflux DA22 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 303.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H17N3O2S
IUPAC Name
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
Canonical SMILES
C1CN2CCC1[C@H](C2)NC(=O)C3=CNC4=C(C3=O)SC=C4
InChI
InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1
InChIKey
AFUWQWYPPZFWCO-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
154104
ChEBI ID
CHEMBL1643880
CAS Number
153062-94-3
UNII
1G26B32139
DrugBank ID
DB12402
TTD ID
D0N5KS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3 receptor (5HT3R) TTNXLKE NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs for irritable bowel syndrome. Expert Opin Emerg Drugs. 2006 May;11(2):293-313.
2 Novel partial 5HT3 agonist pumosetrag reduces acid reflux events in uninvestigated GERD patients after a standard refluxogenic meal: a randomized, double-blind, placebo-controlled pharmacodynamic study.Neurogastroenterol Motil.2014 Jan;26(1):13-20.