Details of the Drug

General Information of Drug (ID: DM6MRSC)

• Drug Name: Adociasulfate-2
• Synonyms: adociasulfate-2; CHEMBL426141; Adociasulfate 2

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 738.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 2
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 9
• Chemical Identifiers:
  Formula: C36H52Na2O9S2
  IUPAC Name: disodium;[(1R,2S,5S,13S,14R,17R,18S,21S,26S,28S)-1,5,14,18,22,22,26-heptamethyl-7-sulfonatooxy-27-oxaheptacyclo[15.13.0.02,14.05,13.06,11.018,28.021,26]triaconta-6,8,10-trien-10-yl] sulfate
  Canonical SMILES: C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@]4([C@@H]2CC[C@]5([C@H]4CC6=C(C=CC(=C65)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)C)(CC[C@@H]7[C@@](O3)(CCCC7(C)C)C)C.[Na+].[Na+]
  InChI: InChI=1S/C36H54O9S2.2Na/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)43-36)13-19-35(6)28(33)21-22-23(44-46(37,38)39)9-10-24(30(22)35)45-47(40,41)42;;/h9-10,25-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-;;/m0../s1
  InChIKey: LLFWGACFIWPWDA-TZYHAVDYSA-L
• Cross-matching ID:
  PubChem CID: 10010225
  TTD ID: D0O5SA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kinesin spindle messenger RNA (KIF11 mRNA)	TTBGTCW	KIF11_HUMAN	Inhibitor	[1]

References

• [1] Inhibition of kinesin motor proteins by adociasulfate-2. J Med Chem. 2006 Aug 10;49(16):4857-60.