NIMESULIDE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC M01AX17 M02AA26
UNII V4TKW1454M
EPA CompTox DTXSID3037250

Structure

InChI Key HYWYRSMBCFDLJT-UHFFFAOYSA-N
Smiles CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChI
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12N2O5S
Molecular Weight 308.31
AlogP 2.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 98.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 15-700 - - 7-100
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4B
- - - - 52
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 58.26-82.48
Transporter Primary active transporter Oxidoreduction-driven transporters
- - - - 60.2-90
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 14
Cricetulus griseus
- - - - 58.26-82.48
Homo sapiens
- 600-700 - - 14.12-100
Mus musculus
- - - - -10.6-100
Ovis aries
- 400 - - 50
Rattus norvegicus
- - - - 2.54-61.7

Cross References

Resources Reference
ChEBI 44445
ChEMBL CHEMBL56367
DrugBank DB04743
DrugCentral 1935
FDA SRS V4TKW1454M
Guide to Pharmacology 7401
PDB NIM
PharmGKB PA137179528
PubChem 4495
SureChEMBL SCHEMBL24882
ZINC ZINC000004617749
CONTENTS