ID: ALA5283572
Chembl Id: CHEMBL5283572
Max Phase: Preclinical
Molecular Formula: C17H13F3N4O2
Molecular Weight: 362.31
Associated Items:
Canonical SMILES: O=C(O)c1cccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
Standard InChI: InChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-6-15(7-5-12)24-10-14(22-23-24)9-21-13-3-1-2-11(8-13)16(25)26/h1-8,10,21H,9H2,(H,25,26)
Standard InChI Key: VGJJZRKUKXJPDN-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: 362.31 | Molecular Weight (Monoisotopic): 362.0991 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.77 | CX Basic pKa: 2.70 | CX LogP: 3.49 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.92 |
| 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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