| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268031
Max Phase: Preclinical
Molecular Formula: C21H15F4NO2
Molecular Weight: 389.35
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1F
Standard InChI: InChI=1S/C21H15F4NO2/c22-19-10-9-17(11-18(19)20(27)28)26-12-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)
Standard InChI Key: CCFAALGSBOBPRB-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor alpha 9197 Activities
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: 389.35 | Molecular Weight (Monoisotopic): 389.1039 | AlogP: 5.82 | #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: 2.97 | CX Basic pKa: 4.65 | CX LogP: 4.73 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.27 |
References
| 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
Source(1):