NIMESULIDE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: M01AX17
UNII: V4TKW1454M

Structure
InChI Key HYWYRSMBCFDLJT-UHFFFAOYSA-N
Smile 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

Primary Target
COX-1
COX-2
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 27000 - - -
Enzyme Hydrolase
- - - 70000 -
Enzyme Oxidoreductase
- 15-23140 - - 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
Transporter Primary active transporter Oxidoreduction-driven transporters
- - - - 90-90

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 2 D001943 ClinicalTrials
Pain 1 D010146 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 51803-78-2
ChEBI 44445
ChEMBL CHEMBL56367
DrugBank DB04743
DrugCentral 1935
EPA CompTox DTXSID3037250
FDA SRS V4TKW1454M
Guide to Pharmacology 7401
PDB NIM
PharmGKB PA137179528
PubChem 4495
SureChEMBL SCHEMBL24882
ZINC ZINC000004617749
CONTENTS