Details of the Drug

General Information of Drug (ID: DMYSH9J)

Drug Name
Benzamide derivative 13
Synonyms PMID27724045-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 439.7
Topological Polar Surface Area (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H13Cl3N4O3
IUPAC Name
2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
Canonical SMILES
C1=CC(=C(C=C1CCNC(=O)C2=C(C=CC(=C2)N3C(=O)NC(=O)C=N3)Cl)Cl)Cl
InChI
InChI=1S/C18H13Cl3N4O3/c19-13-4-2-11(25-18(28)24-16(26)9-23-25)8-12(13)17(27)22-6-5-10-1-3-14(20)15(21)7-10/h1-4,7-9H,5-6H2,(H,22,27)(H,24,26,28)
InChIKey
VLOHQHGTVRQRSC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21093787
TTD ID
D04QLC

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.