| Synonyms: | |
| Status: | Approved (1997) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | D08AE04 |
| UNII: | 4NM5039Y5X |
Structure
| InChI Key | XEFQLINVKFYRCS-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| 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 |
Experimental and Estimated Properties
| 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 |
Pharmacology
| 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 | - | - | - |
Indications
| 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 |
Related Entries
Scaffolds
Cross References
| 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 |
CONTENTS