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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
TTD ID: D7M3JN

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.