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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL391079
TTD ID
D08WDW
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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]
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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.