ID: ALA5273477
Chembl Id: CHEMBL5273477
Max Phase: Preclinical
Molecular Formula: C21H15FN2O2
Molecular Weight: 346.36
Associated Items:
Canonical SMILES: N#Cc1ccc(-c2ccc(CNc3cc(F)cc(C(=O)O)c3)cc2)cc1
Standard InChI: InChI=1S/C21H15FN2O2/c22-19-9-18(21(25)26)10-20(11-19)24-13-15-3-7-17(8-4-15)16-5-1-14(12-23)2-6-16/h1-11,24H,13H2,(H,25,26)
Standard InChI Key: GCGMDONLMUJQGT-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: 346.36 | Molecular Weight (Monoisotopic): 346.1118 | AlogP: 4.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.12 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.46 | CX Basic pKa: 2.63 | CX LogP: 4.31 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.23 |
| 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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