Details of the Drug

General Information of Drug (ID: DMM18AQ)

Drug Name
1-(4-(4-phenyl-1-piperazinyl)butyl)indolin-2-one
Synonyms CHEMBL394080; 1-(4-(4-phenyl-1-piperazinyl)butyl)indolin-2-one; BDBM50216042; 1,3-Dihydro-1-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-2H-indole-2-one
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) 379.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H29N3O2
IUPAC Name
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)CC4=CC=CC=C43
InChI
InChI=1S/C23H29N3O2/c1-28-22-11-5-4-10-21(22)25-16-14-24(15-17-25)12-6-7-13-26-20-9-3-2-8-19(20)18-23(26)27/h2-5,8-11H,6-7,12-18H2,1H3
InChIKey
VJMHUOSOEAGNQW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10667433
TTD ID
D0LV7U

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]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [1]
Dopamine D5 receptor (D5R) TTS2PH3 DRD5_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 Synthesis of novel lactam derivatives and their evaluation as ligands for the dopamine receptors, leading to a D(4)-selective ligand. Bioorg Med Chem. 2007 Sep 1;15(17):5811-8.