ID: ALA5286196
Chembl Id: CHEMBL5286196
Max Phase: Preclinical
Molecular Formula: C21H19NO3
Molecular Weight: 333.39
Associated Items:
Canonical SMILES: COc1ccc(-c2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
Standard InChI: InChI=1S/C21H19NO3/c1-25-20-11-9-17(10-12-20)16-7-5-15(6-8-16)14-22-19-4-2-3-18(13-19)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
Standard InChI Key: GBHFOJDBNYLHDA-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: 333.39 | Molecular Weight (Monoisotopic): 333.1365 | AlogP: 4.67 | #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: 4.82 | CX Basic pKa: 3.38 | CX LogP: 4.12 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -0.71 |
| 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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