Details of the Drug

General Information of Drug (ID: DMTE0YJ)

• Drug Name: WIN 64338
• Synonyms: WIN-64338

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 747.5
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 20
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 3
• Chemical Identifiers:
  Formula: C45H68ClN4OP
  IUPAC Name: tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]phenyl]methyl]phosphanium;chloride
  Canonical SMILES: CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=NC4CCCCC4)NC5CCCCC5.[Cl-]
  InChI: InChI=1S/C45H67N4OP.ClH/c1-4-7-30-51(31-8-5-2,32-9-6-3)35-36-25-28-42(29-26-36)46-44(50)43(34-37-24-27-38-18-16-17-19-39(38)33-37)49-45(47-40-20-12-10-13-21-40)48-41-22-14-11-15-23-41;/h16-19,24-29,33,40-41,43H,4-15,20-23,30-32,34-35H2,1-3H3,(H2-,46,47,48,49,50);1H/t43-;/m0./s1
  InChIKey: MJWYKJXHACNJCD-SXWPEPABSA-N
• Cross-matching ID:
  PubChem CID: 132927
  CAS Number: 151039-63-3
  TTD ID: D0NY1V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
B2 bradykinin receptor (BDKRB2)	TTGY8IW	BKRB2_HUMAN	Antagonist	[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
B2 bradykinin receptor (BDKRB2)	DTT	BDKRB2	6.64E-04	-0.24	-0.54

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: 677).
• [2] Design of potent non-peptide competitive antagonists of the human bradykinin B2 receptor. J Med Chem. 1993 Aug 20;36(17):2583-4.