Details of the Drug

General Information of Drug (ID: DMETS37)

• Drug Name: HYNIC Analogue

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1018.2
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 32
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C53H65N10O9S-
  IUPAC Name: 2-[[[5-[3-[2-[2-[3-[5-[5-[6-(4,6-diphenylpyridin-2-yl)oxy-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]pyridin-2-yl]diazenyl]methyl]benzenesulfonate
  Canonical SMILES: CC(C)(CCCCOC1=CC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)C4=NN=NN4CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C5=CN=C(C=C5)N=NCC6=CC=CC=C6S(=O)(=O)[O-]
  InChI: InChI=1S/C53H66N10O9S/c1-53(2,26-12-14-32-72-50-38-45(41-17-5-3-6-18-41)37-46(58-50)42-19-7-4-8-20-42)52-60-61-62-63(52)29-13-11-23-49(64)54-27-15-30-69-33-35-71-36-34-70-31-16-28-55-51(65)44-24-25-48(56-39-44)59-57-40-43-21-9-10-22-47(43)73(66,67)68/h3-10,17-22,24-25,37-39H,11-16,23,26-36,40H2,1-2H3,(H,54,64)(H,55,65)(H,66,67,68)/p-1
  InChIKey: OPZKREHSQYOWCZ-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 91936660
  TTD ID: D0T1IK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene B4 receptor 1 (LTB4R)	TTN53ZF	LT4R1_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
Leukotriene B4 receptor 1 (LTB4R)	DTT	LTB4R	3.40E-01	0.21	0.53

References

• [1] Synthesis of leukotriene B4 antagonists labeled with In-111 or Tc-99m to image infectious and inflammatory foci. J Med Chem. 2005 Oct 6;48(20):6442-53.