Details of the Drug

General Information of Drug (ID: DM2EOBM)

Drug Name
RWJ-69736
Synonyms RWJ-69736; CHEMBL12062; BDBM50088706
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.6
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H36N4O3
IUPAC Name
2-(2-oxopiperidin-1-yl)-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]acetamide
Canonical SMILES
CC(C)OC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)CN3CCCCC3=O
InChI
InChI=1S/C23H36N4O3/c1-19(2)30-21-9-4-3-8-20(21)26-16-14-25(15-17-26)12-7-11-24-22(28)18-27-13-6-5-10-23(27)29/h3-4,8-9,19H,5-7,10-18H2,1-2H3,(H,24,28)
InChIKey
STMYXSKGGILJBE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9866614
TTD ID
D08XTL

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-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Inhibitor [2]
Adrenergic receptor alpha-1D (ADRA1D) TT34BHT ADA1D_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.