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

ID: ALA5273730

Chembl Id: CHEMBL5273730

Max Phase: Preclinical

Molecular Formula: C21H15F4NO3

Molecular Weight: 405.35

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1

Standard InChI:  InChI=1S/C21H15F4NO3/c22-17-9-16(20(27)28)10-18(11-17)26-12-13-1-3-14(4-2-13)15-5-7-19(8-6-15)29-21(23,24)25/h1-11,26H,12H2,(H,27,28)

Standard InChI Key:  APEPUESSWGOBML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273730

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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: 405.35

Molecular Weight (Monoisotopic): 405.0988

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 58.56

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.46

CX Basic pKa: 2.63

CX LogP: 5.89

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.01

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