Details of the Drug

General Information of Drug (ID: DMPKTB4)

Drug Name
DTD
Synonyms
DITHIANE DIOL; trans-1,2-Dithiane-4,5-diol; Oxidized dithiothreitol; (4R,5R)-1,2-dithiane-4,5-diol; D-4,5-Dihydroxy-1,2-dithiane; 16096-98-3; NSC 667089; trans-4,5-Dihydroxy-1,2-dithiane; o-DITHIANE, 4,5-DIHYDROXY-, D-; 14193-38-5; 51621-02-4; DTD; 1qtn; 2izx; AC1L97AN; trans-O-Dithiane-4,5-diol; Threo-O-dithiane-4,5-diol; SCHEMBL1628862; (4R,5R)-dithiane-4,5-diol; YPGMOWHXEQDBBV-IMJSIDKUSA-; CHEBI:42147; 1,2-Dithiane-4alpha,5beta-diol; YPGMOWHXEQDBBV-IMJSIDKUSA-N; 1,2-Dithiane-4,5-diol, trans-; ZINC4095547; AKOS022180307; DB01822
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): 0 Molecular Weight (mw) 152.2
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C4H8O2S2
IUPAC Name
(4R,5R)-dithiane-4,5-diol
Canonical SMILES
C1[C@@H]([C@H](CSS1)O)O
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
InChIKey
YPGMOWHXEQDBBV-IMJSIDKUSA-N
Cross-matching ID
PubChem CID
439407
ChEBI ID
CHEMBL42147
CAS Number
16096-98-3
UNII
3OED5PX4AN
DrugBank ID
DB01822
TTD ID
D0Y0LD
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nuclear factor NF-kappa-B (NFKB) TTSXVID NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 A new ditriazine inhibitor of NF-kappaB modulates chronic inflammation and angiogenesis. Naunyn Schmiedebergs Arch Pharmacol. 2002 May;365(5):357-64.