| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196243
Max Phase: Preclinical
Molecular Formula: C18H14F3NO3
Molecular Weight: 349.31
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2ccccc2)c2ccc(O)c(C(=O)OCC(F)(F)F)c21
Standard InChI: InChI=1S/C18H14F3NO3/c1-22-9-13(11-5-3-2-4-6-11)12-7-8-14(23)15(16(12)22)17(24)25-10-18(19,20)21/h2-9,23H,10H2,1H3
Standard InChI Key: JLXDJMUJXWEGPQ-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: 349.31 | Molecular Weight (Monoisotopic): 349.0926 | AlogP: 4.27 | #Rotatable Bonds: 3 |
| 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: 9.54 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.43 |
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):