| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198246
Max Phase: Preclinical
Molecular Formula: C12H10F3NO3
Molecular Weight: 273.21
Associated Items:
Representations
Canonical SMILES: Cn1ccc2ccc(C(=O)OCC(F)(F)F)c(O)c21
Standard InChI: InChI=1S/C12H10F3NO3/c1-16-5-4-7-2-3-8(10(17)9(7)16)11(18)19-6-12(13,14)15/h2-5,17H,6H2,1H3
Standard InChI Key: FNUBXDUQZUPFOB-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 273.21 | Molecular Weight (Monoisotopic): 273.0613 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.51 |
References
| 1. Guerra Faura G, Wu B, Oyelere AK, France S.. (2022) Synthetic methodology-enabled discovery of a tunable indole template for COX-1 inhibition and anti-cancer activity., 57 [PMID:35134642] [10.1016/j.bmc.2022.116633] |
Source
Source(1):