Details of the Drug

General Information of Drug (ID: DM1M67Q)

Drug Name
1-(4-nitrophenyl)-2-(phenylsulfonyl)ethanone
Synonyms
CHEMBL393284; 38488-17-4; 1-(4-nitrophenyl)-2-(phenylsulfonyl)ethanone; 4-Nitrophenacylphenyl sulfone; SCHEMBL6908652; CTK1B4829; DTXSID80456743; BDBM50212551; AKOS003309631; Ethanone, 1-(4-nitrophenyl)-2-(phenylsulfonyl)-
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) 305.31
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H11NO5S
IUPAC Name
2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5S/c16-14(11-6-8-12(9-7-11)15(17)18)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
GBLYERGOMLTORH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11141268
CAS Number
38488-17-4
TTD ID
D06UPR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) TTN7BL9 DHI1_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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DTT HSD11B1 2.03E-01 -0.01 -0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 beta-Keto sulfones as inhibitors of 11beta-hydroxysteroid dehydrogenase type I and the mechanism of action. Bioorg Med Chem. 2007 Jul 1;15(13):4396-405.