Details of the Drug

General Information of Drug (ID: DMYEFAV)

Drug Name
PD-135111
Synonyms PD-135111; CHEMBL346940; SCHEMBL9368439; BDBM50281611
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) 353.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H27N3S
IUPAC Name
1-pyridin-2-yl-4-[2-(4-thiophen-2-ylcyclohex-3-en-1-yl)ethyl]piperazine
Canonical SMILES
C1CC(=CCC1CCN2CCN(CC2)C3=CC=CC=N3)C4=CC=CS4
InChI
InChI=1S/C21H27N3S/c1-2-11-22-21(5-1)24-15-13-23(14-16-24)12-10-18-6-8-19(9-7-18)20-4-3-17-25-20/h1-5,8,11,17-18H,6-7,9-10,12-16H2
InChIKey
AAFWZBAPCZZXNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15079637
TTD ID
D0H9GP

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 Synthesis and pharmacological evaluation of the enantiomers of the dopamine autoreceptor agonist PD 135385, Bioorg. Med. Chem. Lett. 3(4):639-644 (1993).