Details of the Drug

General Information of Drug (ID: DMIZQTX)

• Drug Name: DYSIDENIN
• Synonyms: Isodysidenin; Dysidenine; Isodysidenine; (+)-Isodysidenin; 67528-34-1; 65647-65-6; AC1L2TGX; AC1Q5L6U; 5,5,5-trichloro-n2-methyl-n-[1-(1,3-thiazol-2-yl)ethyl]-n2-(4,4,4-trichloro-3-methylbutanoyl)leucinamide; A836069; 5,5,5-trichloro-4-methyl-2-[methyl-(4,4,4-trichloro-3-methylbutanoyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]pentanamide; 5,5,5-trichloro-4-methyl-2-[methyl-(4,4,4-trichloro-3-methyl-1-oxobutyl)amino]-N-[1-(2-thiazolyl)ethyl]pentanamide; Pentanamide, 5,5,5-trichloro-4-methyl-2-(methyl(4,4,4-trichloro-3-methyl

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 546.2
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C17H23Cl6N3O2S
  IUPAC Name: (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide
  Canonical SMILES: C[C@@H](C[C@@H](C(=O)N[C@@H](C)C1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
  InChI: InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1
  InChIKey: BFVRAKVNXYQMID-BJDJZHNGSA-N
• Cross-matching ID:
  PubChem CID: 10007601
  TTD ID: D08WDW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]

References

• [1] Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries. Bioorg Med Chem. 2007 Nov 15;15(22):6900-8.