| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA285776
Max Phase: Preclinical
Molecular Formula: C16H19FO3S
Molecular Weight: 310.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@]1(Cc2ccccc2)S[C@H](F)C(C)(C)C1=O
Standard InChI: InChI=1S/C16H19FO3S/c1-4-20-14(19)16(10-11-8-6-5-7-9-11)12(18)15(2,3)13(17)21-16/h5-9,13H,4,10H2,1-3H3/t13-,16-/m0/s1
Standard InChI Key: DBJKGYKQYKMYIM-BBRMVZONSA-N
Associated Targets(Human)
Group IID secretory phospholipase A2 24 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.39 | Molecular Weight (Monoisotopic): 310.1039 | AlogP: 3.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: 0.14 |
References
| 1. Narizuka S, Fuchigami T. (1995) Electrosynthesis of 4,4-dimethyl-2-ethoxycarbonyl-5-fluoro-3-thiolanones: highly potent human type II PLA2 inhibitors, 5 (12): [10.1016/0960-894X(95)00215-F] |
Source
Source(1):