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3-(((4'-fluoro-[1,1'-biphenyl]-4-yl)methyl)amino)benzoic acid ID: ALA5273159
Max Phase: Preclinical
Molecular Formula: C20H16FNO2
Molecular Weight: 321.35
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
Standard InChI: InChI=1S/C20H16FNO2/c21-18-10-8-16(9-11-18)15-6-4-14(5-7-15)13-22-19-3-1-2-17(12-19)20(23)24/h1-12,22H,13H2,(H,23,24)
Standard InChI Key: YSMIGTFDWCOYGM-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
-3.9277 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -1.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7866 0.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7854 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 2.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 -2.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 -2.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 2.6793 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
3 7 1 0
7 8 1 0
8 9 1 0
10 9 2 0
11 10 1 0
12 11 2 0
13 12 1 0
14 13 2 0
9 14 1 0
15 12 1 0
16 15 2 0
17 16 1 0
18 17 2 0
19 18 1 0
15 20 1 0
20 19 2 0
21 5 1 0
21 22 1 0
21 23 2 0
24 18 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 321.35Molecular Weight (Monoisotopic): 321.1165AlogP: 4.80#Rotatable Bonds: 5Polar Surface Area: 49.33Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.82CX Basic pKa: 3.38CX LogP: 4.42CX LogD: 2.03Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.71Np Likeness Score: -1.05
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 ]