ID: ALA5279537
Chembl Id: CHEMBL5279537
Max Phase: Preclinical
Molecular Formula: C21H18FNO3
Molecular Weight: 351.38
Associated Items:
Canonical SMILES: COc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1
Standard InChI: InChI=1S/C21H18FNO3/c1-26-20-8-6-16(7-9-20)15-4-2-14(3-5-15)13-23-19-11-17(21(24)25)10-18(22)12-19/h2-12,23H,13H2,1H3,(H,24,25)
Standard InChI Key: YNSOQKZUGQGCEW-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: 351.38 | Molecular Weight (Monoisotopic): 351.1271 | AlogP: 4.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.46 | CX Basic pKa: 2.63 | CX LogP: 4.30 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.87 |
| 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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