ID: ALA5271745
Chembl Id: CHEMBL5271745
Max Phase: Preclinical
Molecular Formula: C20H15ClFNO2
Molecular Weight: 355.80
Associated Items:
Canonical SMILES: O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(Cl)cc3)cc2)c1
Standard InChI: InChI=1S/C20H15ClFNO2/c21-17-7-5-15(6-8-17)14-3-1-13(2-4-14)12-23-19-10-16(20(24)25)9-18(22)11-19/h1-11,23H,12H2,(H,24,25)
Standard InChI Key: VKYFIHRHBXLQNC-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: 355.80 | Molecular Weight (Monoisotopic): 355.0775 | AlogP: 5.46 | #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: 5.06 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.12 |
| 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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