Synonyms: | |
Status: | Approved (1997) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | D08AE04 |
UNII: | 4NM5039Y5X |
InChI Key | XEFQLINVKFYRCS-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C12H7Cl3O2 |
Molecular Weight | 289.55 |
AlogP | 5.14 |
Hydrogen Bond Acceptor | 2.0 |
Hydrogen Bond Donor | 1.0 |
Number of Rotational Bond | 2.0 |
Polar Surface Area | 29.46 |
Molecular species | NEUTRAL |
Aromatic Rings | 2.0 |
Heavy Atoms | 17.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 4.76 | - | EXP |
Henry's Law Constant | 4.99E-09 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 1.61E-11 | cm3/molecule-sec | EST |
Melting Point | 54-57.3 | deg C | EXP |
Water Solubility | 10 | mg/L | EXP |
Vapor Pressure | 6.45E-07 | mm Hg | EST |
Action | Mechanism of Action | Reference |
---|---|---|
INHIBITOR | Bacterial enoyl-[acyl-carrier-protein] reductase inhibitor | PubMed |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Oxidoreductase
|
- | 200-10000 | - | 200-220 | 37 | |
Enzyme
|
- | 66-200 | - | 0-660 | 98-98 | |
Secreted protein
|
- | 53500 | - | - | 62 | |
Unclassified protein
|
- | 100000 | - | - | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Periodontitis | 3 | D010518 | ClinicalTrials |
Hypersensitivity | 3 | D006967 | ClinicalTrials |
Mucositis | 3 | D052016 | ClinicalTrials |
Gingivitis | 3 | D005891 | ClinicalTrials |
Periodontal Diseases | 3 | D010510 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 3380-34-5 |
ChEBI | 164200 |
ChEMBL | CHEMBL849 |
DrugBank | DB08604 |
DrugCentral | 3631 |
EPA CompTox | DTXSID5032498 |
FDA SRS | 4NM5039Y5X |
Human Metabolome Database | HMDB0061385 |
KEGG | C12059 |
PDB | TCL |
PubChem | 5564 |
SureChEMBL | SCHEMBL3269 |
ZINC | ZINC000000002216 |