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
Topological Polar Surface Area (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
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.
2 Efficacy and safety of CE-224,535, an antagonist of P2X7 receptor, in treatment of patients with rheumatoid arthritis inadequately controlled by methotrexate. J Rheumatol. 2012 Apr;39(4):720-7.
3 Clinical pipeline report, company report or official report of AstraZeneca (2009).
4 Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
5 Molecular and functional properties of P2X receptors ecent progress and persisting challenges. Purinergic Signal. 2012 September; 8(3): 375-417.
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
8 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9 Pharmacological characterization of a novel centrally permeable P2X7 receptor antagonist: JNJ-47965567. Br J Pharmacol. 2013 Oct;170(3):624-40.