| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4159847
Max Phase: Preclinical
Molecular Formula: C21H17F3O4
Molecular Weight: 390.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1(C)CC(c2ccc(C(F)(F)F)cc2)c2c(c3ccccc3oc2=O)O1
Standard InChI: InChI=1S/C21H17F3O4/c1-20(26-2)11-15(12-7-9-13(10-8-12)21(22,23)24)17-18(28-20)14-5-3-4-6-16(14)27-19(17)25/h3-10,15H,11H2,1-2H3
Standard InChI Key: GWUBTJJHKYQLFH-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1939 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: 390.36 | Molecular Weight (Monoisotopic): 390.1079 | AlogP: 5.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 0.36 |
References
| 1. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M.. (2018) New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling., 146 [PMID:29407982] [10.1016/j.ejmech.2018.01.054] |
| 2. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M.. (2018) New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling., 146 [PMID:29407982] [10.1016/j.ejmech.2018.01.054] |
Source
Source(1):