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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 153062-94-3
DrugBank ID: DB12402
TTD ID: D0N5KS

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.