MESALAMINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 4Q81I59GXC
EPA CompTox DTXSID5024506

Structure

InChI Key KBOPZPXVLCULAV-UHFFFAOYSA-N
Smiles Nc1ccc(O)c(C(=O)O)c1
InChI
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7NO3
Molecular Weight 153.14
AlogP 0.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 83.55
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 11.0

Pharmacology

Mechanism of Action Action Reference
Arachidonate 5-lipoxygenase inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 18-71.9
Enzyme Transferase
- 280 - - -
Secreted protein
- - - - 52.1
Unclassified protein
- 490 - - 49-87
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 490 - - 49-87
Homo sapiens
- 280 - - 1.7-52.8
Mus musculus
- - - - 71.9
Rattus norvegicus
- - - - 12-63.8

Target Conservation

Protein: Arachidonate 5-lipoxygenase
Description: Polyunsaturated fatty acid 5-lipoxygenase
Organism : Homo sapiens
P09917 ENSG00000012779
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 1
Organism : Homo sapiens
P23219 ENSG00000095303
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756
Protein: Peroxisome proliferator-activated receptor gamma
Description: Peroxisome proliferator-activated receptor gamma
Organism : Homo sapiens
P37231 ENSG00000132170

Related Entries

Cross References

Resources Reference
ChEBI 6775
ChEMBL CHEMBL704
DrugBank DB00244
DrugCentral 1710
FDA SRS 4Q81I59GXC
Human Metabolome Database HMDB0014389
Guide to Pharmacology 2700
PharmGKB PA450384
PubChem 4075
SureChEMBL SCHEMBL18038934
ZINC ZINC000000001688
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