Details of the Drug

General Information of Drug (ID: DMPJTLM)

• Drug Name: RWJ-38063
• Synonyms: RWJ-38063; CHEMBL275469; SCHEMBL7689590; IIRJWNCOXHFIBK-UHFFFAOYSA-N; BDBM50088702; RWJ-38603; N-{2-[4-(2-Isopropoxy-phenyl)-piperazin-1-yl]-ethyl}-2-(2-oxo-piperidin-1-yl)-acetamide; N-[2-[4-[2-(1-methylethoxy)phenyl]-1-piperazinyl]ethyl]-2-oxo-1-piperidineacetamide; N-{2-[4-(2-(2-propoxy)phenyl)-1-piperazinyl]ethyl}-2-(2-oxo-piperidin-1-yl)acetamide; N-{2-[4-(2-(2-propoxy) phenyl)-1-piperazinyl]ethyl}-2-(2-oxo-piperidin-1-yl)acetamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 402.5
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C22H34N4O3
  IUPAC Name: 2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]acetamide
  Canonical SMILES: CC(C)OC1=CC=CC=C1N2CCN(CC2)CCNC(=O)CN3CCCCC3=O
  InChI: InChI=1S/C22H34N4O3/c1-18(2)29-20-8-4-3-7-19(20)25-15-13-24(14-16-25)12-10-23-21(27)17-26-11-6-5-9-22(26)28/h3-4,7-8,18H,5-6,9-17H2,1-2H3,(H,23,27)
  InChIKey: IIRJWNCOXHFIBK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9887378
  CAS Number: 216252-56-1
  TTD ID: D0Z8OD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Inhibitor	[2]

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
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

References

• [1] Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.
• [2] Novel arylpiperazines as selective alpha1-adrenergic receptor antagonists. Bioorg Med Chem Lett. 2000 May 15;10(10):1093-6.