Details of the Drug

General Information of Drug (ID: DMESAUL)

Drug Name
Thiazole derivative 5
Synonyms PMID27724045-Compound-36
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.9
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H20ClF2N3OS
IUPAC Name
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethyl]-6-methylbenzamide
Canonical SMILES
CC1=C(C(=CC=C1)Cl)C(=O)NCC(C2=CN=CS2)N3CCC(CC3)(F)F
InChI
InChI=1S/C18H20ClF2N3OS/c1-12-3-2-4-13(19)16(12)17(25)23-9-14(15-10-22-11-26-15)24-7-5-18(20,21)6-8-24/h2-4,10-11,14H,5-9H2,1H3,(H,23,25)
InChIKey
WADLCIPMWTXETG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91827420
TTD ID
D0T1JN

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.