| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287640
Max Phase: Preclinical
Molecular Formula: C18H12F4N2O2S
Molecular Weight: 396.37
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(F)cc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
Standard InChI: InChI=1S/C18H12F4N2O2S/c19-13-5-11(17(25)26)6-14(7-13)23-8-15-9-27-16(24-15)10-1-3-12(4-2-10)18(20,21)22/h1-7,9,23H,8H2,(H,25,26)
Standard InChI Key: BVRWZQACUALWDO-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: 396.37 | Molecular Weight (Monoisotopic): 396.0556 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.45 | CX Basic pKa: 2.25 | CX LogP: 4.61 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.88 |
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):