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ID: ALA4794951
Max Phase: Preclinical
Molecular Formula: C23H21FO3
Molecular Weight: 364.42
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: Cc1ccc(-c2ccc(F)cc2OCc2ccc(CCC(=O)O)cc2)cc1
Standard InChI: InChI=1S/C23H21FO3/c1-16-2-9-19(10-3-16)21-12-11-20(24)14-22(21)27-15-18-6-4-17(5-7-18)8-13-23(25)26/h2-7,9-12,14H,8,13,15H2,1H3,(H,25,26)
Standard InChI Key: SAZGEAQJANHKPT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 364.42Molecular Weight (Monoisotopic): 364.1475AlogP: 5.40#Rotatable Bonds: 7Polar Surface Area: 46.53Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.19CX Basic pKa: CX LogP: 5.93CX LogD: 2.88Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.61Np Likeness Score: -0.56
References 1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X. (2020) Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists., 30 (24): [PMID:33127539 ] [10.1016/j.bmcl.2020.127650 ]
