Details of the Drug

General Information of Drug (ID: DMHB1N6)

Drug Name
4'-(4-Nitrobenzensulfonamide)-4-hydroxychalcone
Synonyms CHEMBL1087324; SCHEMBL3484304; BDBM50316855
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) 424.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H16N2O6S
IUPAC Name
N-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-4-nitrobenzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C21H16N2O6S/c24-19-10-1-15(2-11-19)3-14-21(25)16-4-6-17(7-5-16)22-30(28,29)20-12-8-18(9-13-20)23(26)27/h1-14,22,24H/b14-3+
InChIKey
WQIGNJDEMJBAFL-LZWSPWQCSA-N
Cross-matching ID
PubChem CID
24989566
TTD ID
D09OGW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_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
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Evaluation of anti-pigmentary effect of synthetic sulfonylamino chalcone. Eur J Med Chem. 2010 May;45(5):2010-7.