3-(([1,1'-biphenyl]-4-ylmethyl)amino)-5-fluorobenzoic acid

ID: ALA5268823

Chembl Id: CHEMBL5268823

Max Phase: Preclinical

Molecular Formula: C20H16FNO2

Molecular Weight: 321.35

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(F)cc(NCc2ccc(-c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C20H16FNO2/c21-18-10-17(20(23)24)11-19(12-18)22-13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12,22H,13H2,(H,23,24)

Standard InChI Key:  WLSNXCFZVAKOMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268823

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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: 321.35

Molecular Weight (Monoisotopic): 321.1165

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.46

CX Basic pKa: 2.63

CX LogP: 4.46

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -0.96

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