ID: ALA2288449
Chembl Id: CHEMBL2288449
PubChem CID: 76334704
Max Phase: Preclinical
Molecular Formula: C15H15NO2S
Molecular Weight: 273.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSc1ccc(OC(=O)Nc2ccccc2)cc1C
Standard InChI: InChI=1S/C15H15NO2S/c1-11-10-13(8-9-14(11)19-2)18-15(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)
Standard InChI Key: GDSRJTPQEYJUKI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.36 | Molecular Weight (Monoisotopic): 273.0823 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.86 | CX Basic pKa: ┄ | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.27 |
| 1. KONNO Y, SHISHIDO T. (1990) Aryl N, N-Dimethylcarbamates, Synergists for Organophosphorus Insecticides against Organophos-phorusresistant Rice Stem Borers, 15 (2): [10.1584/jpestics.15.175] |
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