Details of the Drug

General Information of Drug (ID: DM29GUY)

Drug Name
PD-172938
Synonyms PD-18126
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) 349.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H27N3O
IUPAC Name
(3S)-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
Canonical SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)CC[C@H]3C4=CC=CC=C4C(=O)N3)C
InChI
InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKey
WQEPZBNLBWDIRZ-NRFANRHFSA-N
Cross-matching ID
PubChem CID
9798466
TTD ID
D0P7OB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine D2 receptor (D2R) TTEX248 DRD2_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
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Isoindolinone enantiomers having affinity for the dopamine D4 receptor. Bioorg Med Chem Lett. 1998 Jun 16;8(12):1499-502.