Details of the Drug

General Information of Drug (ID: DMA4DNX)

• Drug Name: CL-387626
• Synonyms: RFI-641 (free acid); 4,4'-Bis[4,6-bis[3-[bis(3-amino-3-oxopropyl)aminosulfonyl]phenylamino]-1,3,5-triazin-2-ylamino][1,1'-biphenyl]-2,2'-disulfonic acid disodium salt

Indication

Disease Entry	ICD 11	Status	REF
Virus infection	1A24-1D9Z	Terminated	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight; 1795.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 45
  Hydrogen Bond Donor Count; 14
  Hydrogen Bond Acceptor Count; 38
• Chemical Identifiers:
  Formula: C66H76N24Na2O22S6
  IUPAC Name: disodium;5-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]benzenesulfonate
  Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC(=CC=C8)S(=O)(=O)N(CCC(=O)N)CCC(=O)N.[Na+].[Na+]
  InChI: InChI=1S/C66H78N24O22S6.2Na/c67-53(91)17-25-87(26-18-54(68)92)113(99,100)45-9-1-5-39(33-45)75-61-81-62(76-40-6-2-10-46(34-40)114(101,102)88(27-19-55(69)93)28-20-56(70)94)84-65(83-61)79-43-13-15-49(51(37-43)117(107,108)109)50-16-14-44(38-52(50)118(110,111)112)80-66-85-63(77-41-7-3-11-47(35-41)115(103,104)89(29-21-57(71)95)30-22-58(72)96)82-64(86-66)78-42-8-4-12-48(36-42)116(105,106)90(31-23-59(73)97)32-24-60(74)98;;/h1-16,33-38H,17-32H2,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,94)(H2,71,95)(H2,72,96)(H2,73,97)(H2,74,98)(H,107,108,109)(H,110,111,112)(H3,75,76,79,81,83,84)(H3,77,78,80,82,85,86);;/q;2*+1/p-2
  InChIKey: RHYDQBKNSGARFE-UHFFFAOYSA-L
• Cross-matching ID:
  PubChem CID: 16134411
  TTD ID: D0T7EZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Respiratory syncytial virus protein F (RSV F)	TT57ID8	FUS_HRSVA	Inhibitor	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800013835)
• [2] Respiratory Syncytial Virus Entry Inhibitors Targeting the F Protein. Viruses. 2013 January; 5(1): 211-225.