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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

Alternative Forms

  1. Parent:

    ALA5273159

    ---

Associated Targets(Human)

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 321.35Molecular Weight (Monoisotopic): 321.1165AlogP: 4.80#Rotatable Bonds: 5
Polar 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: 2.03
Aromatic 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]

Source