Details of the Drug

General Information of Drug (ID: DMO9VWJ)

• Drug Name: STYLISSADINE A
• Synonyms: Stylissadine A

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight; 2094.3
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 14
  Hydrogen Bond Donor Count; 22
  Hydrogen Bond Acceptor Count; 33
• Chemical Identifiers:
  Formula: C52H50Br8F12N20O17
  IUPAC Name: 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-2-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3,4-bis[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-2-yl]oxy]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
  Canonical SMILES: C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O[C@H]6[C@@H]([C@H]([C@H]7[C@@]68[C@@H](N=C(N8)N)O[C@@H]9[C@]7(NC(=N9)N)O)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br)CNC(=O)C1=CC(=C(N1)Br)Br.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
  InChI: InChI=1S/C44H46Br8N20O9.4C2HF3O2/c45-13-1-17(61-25(13)49)29(73)57-5-9-11(7-59-31(75)19-3-15(47)27(51)63-19)23(41-21(9)43(77)35(67-39(55)71-43)80-33(41)65-37(53)69-41)79-24-12(8-60-32(76)20-4-16(48)28(52)64-20)10(6-58-30(74)18-2-14(46)26(50)62-18)22-42(24)34(66-38(54)70-42)81-36-44(22,78)72-40(56)68-36;4*3-2(4,5)1(6)7/h1-4,9-12,21-24,33-36,61-64,77-78H,5-8H2,(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H3,53,65,69)(H3,54,66,70)(H3,55,67,71)(H3,56,68,72);4*(H,6,7)/t9-,10-,11-,12-,21+,22+,23+,24+,33+,34+,35-,36-,41+,42+,43-,44-;;;;/m1..../s1
  InChIKey: PWAQCZXQKIUIBJ-AACIOKPJSA-N
• Cross-matching ID:
  PubChem CID: 16121949
  TTD ID: D05DLI

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	[1]

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] Purinergic P2X(7) receptor antagonists: Chemistry and fundamentals of biological screening. Bioorg Med Chem. 2009 Jul 15;17(14):4861-5.
• [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.
• [10] P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.