Details of the Drug

General Information of Drug (ID: DMYIQDE)

Drug Name
1-Iodyl-3-nitro-benzene
Synonyms Benzene, 1-iodyl-3-nitro-; CHEMBL118998; 16825-78-8; 1-iodyl-3-nitro-benzene; 1-iodoxy-3-nitrobenzene; SCHEMBL2217800; CTK0E5266; DTXSID30438317
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) 281
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H4INO4
IUPAC Name
1-iodyl-3-nitrobenzene
Canonical SMILES
C1=CC(=CC(=C1)I(=O)=O)[N+](=O)[O-]
InChI
InChI=1S/C6H4INO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChIKey
PSLSYWRHLJIBMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10333896
CAS Number
16825-78-8
TTD ID
D05AOH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Periodinates: a new class of protein tyrosine phosphatase inhibitors. Bioorg Med Chem Lett. 1999 Feb 8;9(3):353-6.