Details of the Drug

General Information of Drug (ID: DMW5XLG)

Drug Name
N-(2-benzyloxy-4-nitrophenyl)methanesulfonamide
Synonyms CHEMBL223108; SCHEMBL3295792; MolPort-028-745-458; ZINC35324154
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) 322.34
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H14N2O5S
IUPAC Name
N-(4-nitro-2-phenylmethoxyphenyl)methanesulfonamide
Canonical SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O5S/c1-22(19,20)15-13-8-7-12(16(17)18)9-14(13)21-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
InChIKey
XDQFGDRBMTXPFY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16125122
ChEBI ID
CHEMBL223108
TTD ID
D0C5ZP
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biological evaluation of selective aromatase expression regulators in breast cancer cells. J Med Chem. 2007 Apr 5;50(7):1635-44.