Details of the Drug

General Information of Drug (ID: DM84PWI)

Drug Name
JNJ-28318706
Synonyms JNJ-28318706; CHEMBL572138; SCHEMBL1733714; BDBM50302228
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) 485.6
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H31N3O4
IUPAC Name
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
Canonical SMILES
C[C@H](C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CC5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C29H31N3O4/c1-20(22-8-5-4-6-9-22)30-14-16-31(17-15-30)24-11-7-10-23-27(24)29(34)32(28(23)33)19-21-12-13-25(35-2)26(18-21)36-3/h4-13,18,20H,14-17,19H2,1-3H3/t20-/m1/s1
InChIKey
XVYISGJLURJDNX-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
23627612
TTD ID
D0T0RI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urotensin II receptor (UTS2R) TTW5UDX UR2R_HUMAN Inhibitor [1]
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
Urotensin II receptor (UTS2R) DTT UTS2R 2.85E-02 -0.25 -0.57
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nonpeptide urotensin-II receptor antagonists: a new ligand class based on piperazino-phthalimide and piperazino-isoindolinone subunits. J Med Chem. 2009 Dec 10;52(23):7432-45.