Synonyms: | |
Status: | Approved (1953) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | A01AB13 |
UNII: | F8VB5M810T |
InChI Key | OFVLGDICTFRJMM-WESIUVDSSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C22H24N2O8 |
Molecular Weight | 444.44 |
AlogP | -0.21 |
Hydrogen Bond Acceptor | 9.0 |
Hydrogen Bond Donor | 6.0 |
Number of Rotational Bond | 2.0 |
Polar Surface Area | 181.62 |
Molecular species | ZWITTERION |
Aromatic Rings | 1.0 |
Heavy Atoms | 32.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | -1.30E+00 | - | EXP |
pKa Dissociation Constant | 3.3 | - | EXP |
Henry's Law Constant | 4.66E-24 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 2.56E-10 | cm3/molecule-sec | EST |
Melting Point | 172.5 dec | deg C | EXP |
Water Solubility | 231 | mg/L | EXP |
Vapor Pressure | 3.09E-23 | mm Hg | EST |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Protease
Metallo protease
Metallo protease MAM clan
Metallo protease M10A subfamily
|
- | - | - | - | 100 | |
Enzyme
Transferase
|
- | - | - | - | 10 | |
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Nucleotide-like receptor (family A GPCR)
Purine receptor
|
- | - | - | - | 2 | |
Other cytosolic protein
|
- | 4580 | - | - | - | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 22 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | 13200 | - | - | 10 | |
Unclassified protein
|
- | 4580 | - | - | 40 |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Conjunctivitis, Inclusion | 3 | D003235 | ClinicalTrials |
Periodontitis | 3 | D010518 | ClinicalTrials |
Helicobacter Infections | 3 | D016481 | ClinicalTrials |
Vaginosis, Bacterial | 3 | D016585 | ClinicalTrials |
Candidiasis, Vulvovaginal | 3 | D002181 | ClinicalTrials |
Burns | 2 | D002056 | ClinicalTrials |
Lymphoma, Non-Hodgkin | 2 | D008228 | ClinicalTrials |
Multiple Sclerosis, Chronic Progressive | 1 | D020528 | ClinicalTrials |
Multiple Sclerosis, Relapsing-Remitting | 1 | D020529 | ClinicalTrials |
Osteomyelitis | 0 | D010019 | ClinicalTrials |
Chalazion | 0 | D017043 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 60-54-8 |
ChEBI | 77932 |
ChEMBL | CHEMBL1440 |
DrugBank | DB00759 |
DrugCentral | 2611 |
EPA CompTox | DTXSID7023645 |
FDA SRS | F8VB5M810T |
Human Metabolome Database | HMDB0014897 |
Guide to Pharmacology | 10927 |
KEGG | C06570 |
PDB | TAC |
SureChEMBL | SCHEMBL3098 |
ZINC | ZINC000084441937 |