| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204951
Max Phase: Preclinical
Molecular Formula: C14H14F3NO3
Molecular Weight: 301.26
Associated Items:
Representations
Canonical SMILES: CCc1cn(C)c2c(C(=O)OCC(F)(F)F)c(O)ccc12
Standard InChI: InChI=1S/C14H14F3NO3/c1-3-8-6-18(2)12-9(8)4-5-10(19)11(12)13(20)21-7-14(15,16)17/h4-6,19H,3,7H2,1-2H3
Standard InChI Key: IXKICCLTQZOFAI-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 |
|---|
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: 301.26 | Molecular Weight (Monoisotopic): 301.0926 | AlogP: 3.17 | #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: 9.55 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -0.57 |
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):