Details of the Drug

General Information of Drug (ID: DMDL3A5)

Drug Name
Piperazine derivative 6
Synonyms PMID27724045-Compound-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 418.7
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H12ClF5N2O2
IUPAC Name
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(2,4-difluorophenyl)piperazin-2-one
Canonical SMILES
C1CN(C(=O)CN1C(=O)C2=C(C(=CC=C2)C(F)(F)F)Cl)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C18H12ClF5N2O2/c19-16-11(2-1-3-12(16)18(22,23)24)17(28)25-6-7-26(15(27)9-25)14-5-4-10(20)8-13(14)21/h1-5,8H,6-7,9H2
InChIKey
VNEYCAAUOFFQMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25241867
ChEBI ID
CHEMBL2218726
TTD ID
D0QC5O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 7 (P2RX7) TT473XN P2RX7_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
P2X purinoceptor 7 (P2RX7) DTT P2RX7 3.17E-01 -0.1 -0.22
P2X purinoceptor 7 (P2RX7) DTT P2RX7 5.97E-02 0.16 0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.