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
TTD ID
D0C5ZP

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.