Details of the Drug

General Information of Drug (ID: DM1AGSD)

Drug Name
Tetrazole derivative 1
Synonyms PMID27724045-Compound-31
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 507.4
Topological Polar Surface Area (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H29Cl2FN8
IUPAC Name
1-(2,3-dichloro-4-fluorophenyl)-N-[[2-[4-(2,2-dimethylpropyl)-1,4-diazepan-1-yl]pyridin-3-yl]methyl]tetrazol-5-amine
Canonical SMILES
CC(C)(C)CN1CCCN(CC1)C2=C(C=CC=N2)CNC3=NN=NN3C4=C(C(=C(C=C4)F)Cl)Cl
InChI
InChI=1S/C23H29Cl2FN8/c1-23(2,3)15-32-10-5-11-33(13-12-32)21-16(6-4-9-27-21)14-28-22-29-30-31-34(22)18-8-7-17(26)19(24)20(18)25/h4,6-9H,5,10-15H2,1-3H3,(H,28,29,31)
InChIKey
JYRXOWVYFHHKEV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68678249
TTD ID
D0UC8I

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.