3-Fluoro-5-(((4'-fluoro-[1,1'-biphenyl]-4-yl)methyl)amino)benzoic Acid

ID: ALA5285590

Chembl Id: CHEMBL5285590

Max Phase: Preclinical

Molecular Formula: C20H15F2NO2

Molecular Weight: 339.34

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5285590

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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

Calculated Properties

Molecular Weight: 339.34

Molecular Weight (Monoisotopic): 339.1071

AlogP: 4.94

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.46

CX Basic pKa: 2.63

CX LogP: 4.60

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np 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]

Source

Source(1):

• Scientific Literature