Details of the Drug

General Information of Drug (ID: DMPXKOE)

Drug Name

A839977

Synonyms

A-839977; A 839977

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

413.3

Topological Polar Surface Area (xlogp)

5.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H14Cl2N6O
IUPAC Name: 1-(2,3-dichlorophenyl)-N-[(2-pyridin-2-yloxyphenyl)methyl]tetrazol-5-amine
Canonical SMILES: C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4
InChI: InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
InChIKey: GMVNBKZQJFRFAR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 53325875
TTD ID: D0M0XC

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	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
P2X purinoceptor 7 (P2RX7)	DTT	P2RX7	1.11E-06	0.37	0.49

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4122).
2	The antihyperalgesic activity of a selective P2X7 receptor antagonist, A-839977, is lost in IL-1alphabeta knockout mice. Behav Brain Res. 2009 Dec 1;204(1):77-81.
3	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.
4	Clinical pipeline report, company report or official report of AstraZeneca (2009).
5	Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
6	Molecular and functional properties of P2X receptors ecent progress and persisting challenges. Purinergic Signal. 2012 September; 8(3): 375-417.
7	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8	Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
9	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
10	Pharmacological characterization of a novel centrally permeable P2X7 receptor antagonist: JNJ-47965567. Br J Pharmacol. 2013 Oct;170(3):624-40.
11	P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.