Details of the Drug

General Information of Drug (ID: DM57FHW)

• Drug Name: WF-11605
• Synonyms: 9-Acetoxy-2-(1,2-dimethylpropyl)-8-(hexopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 692.9
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C38H60O11
  IUPAC Name: (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
  Canonical SMILES: CC(C)C(C)[C@@]1([C@@H]([C@@]2(CCC3=C([C@]2(CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C(=O)O)C
  InChI: InChI=1S/C38H60O11/c1-18(2)19(3)38(10)26(41)16-37(9)22-11-12-25-34(5,6)31(49-33-29(44)28(43)27(42)24(17-39)48-33)23(47-20(4)40)15-35(25,7)21(22)13-14-36(37,8)30(38)32(45)46/h18-19,23-25,27-31,33,39,42-44H,11-17H2,1-10H3,(H,45,46)/t19?,23-,24-,25+,27-,28+,29-,30-,31+,33+,35-,36+,37-,38+/m1/s1
  InChIKey: FBAPXRMZLULGNA-LEAUMUBASA-N
• Cross-matching ID:
  PubChem CID: 3081238
  CAS Number: 127475-47-2
  TTD ID: D0MA0F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene receptor (LTR)	TTTWGIX	NOUNIPROTAC	Modulator	[2]

References

• [1] Effect of WF11605, a novel LTB4 antagonist on galactosamine-induced hepatitis in rats. Ensho. ISSN:0389-4290, VOL.12, NO.4, PAGE.373-377, (1992).
• [2] WF11605, an antagonist of leukotriene B4 produced by a fungus. II. Structure determination. J Antibiot (Tokyo). 1992 May;45(5):704-8.