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ID: ALA5290621
Max Phase: Preclinical
Molecular Formula: C20H14F4N2O2
Molecular Weight: 390.34
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1
Standard InChI: InChI=1S/C20H14F4N2O2/c21-16-7-14(19(27)28)8-17(9-16)25-10-12-1-6-18(26-11-12)13-2-4-15(5-3-13)20(22,23)24/h1-9,11,25H,10H2,(H,27,28)
Standard InChI Key: UHJDOMZMXIOCJJ-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor alpha 9197 Activities
Peroxisome proliferator-activated receptor delta 6293 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.34 | Molecular Weight (Monoisotopic): 390.0991 | AlogP: 5.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: 3.95 | CX LogP: 4.18 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.41 |
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):