ID: ALA5268858
Chembl Id: CHEMBL5268858
Max Phase: Preclinical
Molecular Formula: C21H16F3NO2
Molecular Weight: 371.36
Associated Items:
Canonical SMILES: O=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
Standard InChI: InChI=1S/C21H16F3NO2/c22-21(23,24)18-10-8-16(9-11-18)15-6-4-14(5-7-15)13-25-19-3-1-2-17(12-19)20(26)27/h1-12,25H,13H2,(H,26,27)
Standard InChI Key: OKMVKVJVLGFTMO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 371.36 | Molecular Weight (Monoisotopic): 371.1133 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.82 | CX Basic pKa: 3.38 | CX LogP: 5.15 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.99 |
| 1. Lee JJ, Hu Z, Wang YA, Nath D, Liang W, Cui Y, Ma JX, Duerfeldt AS.. (2023) Design, Synthesis, and Structure-Activity Relationships of Biaryl Anilines as Subtype-Selective PPAR-alpha Agonists., 14 (6): [PMID:37312852] [10.1021/acsmedchemlett.3c00056] |
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