Details of the Drug

General Information of Drug (ID: DMT5VXF)

• Drug Name: Revatropate
• Synonyms: UK-112166; UK-112,166; UK-112166-04; [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate; [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate; (3R-(3R*(S*(R*))))-1-Azabicyclo(2.2.2)oct-3-yl alpha-(hydroxymethyl)-alpha-(2-(methylsulfinyl)ethyl)benzenacetate

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Discontinued in Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 365.5
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H27NO4S
  IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-4-[(S)-methylsulfinyl]-2-phenylbutanoate
  Canonical SMILES: C[S@](=O)CC[C@](CO)(C1=CC=CC=C1)C(=O)O[C@H]2CN3CCC2CC3
  InChI: InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19-,25-/m0/s1
  InChIKey: VGXACJMXDYPFDB-KMEZTADASA-N
• Cross-matching ID:
  PubChem CID: 9690123
  TTD ID: D09LMX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Chronic obstructive pulmonary disease
• ICD Disease Classification: CA22

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

References

• [1] Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.
• [2] Discovery & development of selective M3 antagonists for clinical use.Life Sci.1997;60(13-14):1053-60.