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ID: ALA5285590
Max Phase: Preclinical
Molecular Formula: C20H15F2NO2
Molecular Weight: 339.34
Associated Items:
Representations Canonical SMILES: O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
Standard InChI: InChI=1S/C20H15F2NO2/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: CGQYDTBINCPYNL-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 339.34Molecular Weight (Monoisotopic): 339.1071AlogP: 4.94#Rotatable Bonds: 5Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.46CX Basic pKa: 2.63CX LogP: 4.60CX LogD: 1.91Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.69Np Likeness Score: -0.99
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 ]
