Details of the Drug

General Information of Drug (ID: DMI7J1L)

• Drug Name: A-740003
• Synonyms: A-740003; 861393-28-4; A 740003; n-(1-(((cyanoamino)(5-quinolinylimino)methyl)amino)-2,2-dimethylpropyl)-3,4-dimethoxybenzeneacetamide; (E)-N-(1-((cyanamido(quinolin-5-ylamino)methylene)amino)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide; CHEMBL255787; SCHEMBL3357263; MolPort-044-567-676; EX-A1789; AKOS022184697; RL05324; CS-0297; Benzeneacetamide, N-(1-(((cyanoamino)(5-quinolinylamino)methylene)amino)-2,2-dimethylpropyl)-3,4-dimethoxy-; HY-50697; Benzeneacetamide, N-(1-(((cyanoamino)(5-quinolinylimino)methyl)ami

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 474.6
  Topological Polar Surface Area (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H30N6O3
  IUPAC Name: N-[1-[(E)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
  Canonical SMILES: CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(/NC#N)\\NC2=CC=CC3=C2C=CC=N3
  InChI: InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
  InChIKey: PUHSRMSFDASMAE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 23232014
  CAS Number: 861393-28-4
  TTD ID: D0U5ML

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	Inhibitor	[2]

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

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: 4119).
• [2] Purinergic P2X(7) receptor antagonists: Chemistry and fundamentals of biological screening. Bioorg Med Chem. 2009 Jul 15;17(14):4861-5.
• [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.