Details of the Drug

General Information of Drug (ID: DMYC2LE)

Drug Name
Disufenton
Synonyms
168021-77-0; UNII-797K01YF1M; 797K01YF1M; N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide; SCHEMBL727315; CHEMBL2111090; 2,4-disulfophenyl-N-t-butylnitrone; alpha-(2,4-disulfophenyl)-N-tert-butylnitrone; Q27266726
Indication
Disease Entry ICD 11 Status REF
Recurrent glioblastoma 2A00.00 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.4
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 1.35 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 3.6 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.6% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.18 L/kg [2]
Chemical Identifiers
Formula
C11H15NO7S2
IUPAC Name
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
Canonical SMILES
CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)
InChIKey
OVTCHWSLKGENKP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
151179
CAS Number
168021-77-0
UNII
797K01YF1M
DrugBank ID
DB17298
TTD ID
D7M3JN
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular sulfatase Sulf-2 (SULF2) TTLQTHB SULF2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04388475) Open-label Study Investigating of OKN-007 Combined With Temozolomide in Patients With Recurrent Glioblastoma. U.S. National Institutes of Health.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 The human sulfatase 2 inhibitor 2,4-disulfonylphenyl-tert-butylnitrone (OKN-007) has an antitumor effect in hepatocellular carcinoma mediated via suppression of TGFB1/SMAD2 and Hedgehog/GLI1 signaling. Genes Chromosomes Cancer. 2013 Mar;52(3):225-36.