ID: ALA3329867
Chembl Id: CHEMBL3329867
PubChem CID: 77847704
Max Phase: Preclinical
Molecular Formula: C11H8FNO2S
Molecular Weight: 237.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(F)cc1)c1nccs1
Standard InChI: InChI=1S/C11H8FNO2S/c12-8-1-3-9(4-2-8)15-7-10(14)11-13-5-6-16-11/h1-6H,7H2
Standard InChI Key: DXRPOIZQQPKTPJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 237.25 | Molecular Weight (Monoisotopic): 237.0260 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.39 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.71 |
| 1. Kokotos G, Feuerherm AJ, Barbayianni E, Shah I, Sæther M, Magrioti V, Nguyen T, Constantinou-Kokotou V, Dennis EA, Johansen B.. (2014) Inhibition of group IVA cytosolic phospholipase A2 by thiazolyl ketones in vitro, ex vivo, and in vivo., 57 (18): [PMID:25152071] [10.1021/jm500192s] |
Source(1):
