ID: ALA5268212
Chembl Id: CHEMBL5268212
Max Phase: Preclinical
Molecular Formula: C21H18FNO2
Molecular Weight: 335.38
Associated Items:
Canonical SMILES: Cc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1
Standard InChI: InChI=1S/C21H18FNO2/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)13-23-20-11-18(21(24)25)10-19(22)12-20/h2-12,23H,13H2,1H3,(H,24,25)
Standard InChI Key: FFOVVEBCODJICS-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: 335.38 | Molecular Weight (Monoisotopic): 335.1322 | AlogP: 5.11 | #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: 4.46 | CX Basic pKa: 2.63 | CX LogP: 4.97 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.00 |
| 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] |
Source(1):
