ACECLOFENAC

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
ATC: M01AB16
UNII: RPK779R03H

Structure
InChI Key MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Smile O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13Cl2NO4
Molecular Weight 354.19
AlogP 3.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 75.63
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase-2 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 5927 - - -
Enzyme Oxidoreductase
- 1288 - - -
Enzyme Transferase
- - - - 32.95
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -30.91-7.12
Secreted protein
- 170000 1200 - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 105000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulpitis 2 D011671 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 89796-99-6
ChEBI 31159
ChEMBL CHEMBL93645
DrugBank DB06736
DrugCentral 43
EPA CompTox DTXSID7045522
FDA SRS RPK779R03H
PharmGKB PA166049185
PubChem 71771
SureChEMBL SCHEMBL25734
ZINC ZINC000003805798
CONTENTS