2-fluoro-3-(((4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)methyl)amino)benzoic acid

ID: ALA5274164

Chembl Id: CHEMBL5274164

Max Phase: Preclinical

Molecular Formula: C21H15F4NO2

Molecular Weight: 389.35

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1F

Standard InChI:  InChI=1S/C21H15F4NO2/c22-19-17(20(27)28)2-1-3-18(19)26-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(23,24)25/h1-11,26H,12H2,(H,27,28)

Standard InChI Key:  YRMBWFCNESIRCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274164

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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: 389.35

Molecular Weight (Monoisotopic): 389.1039

AlogP: 5.82

#Rotatable Bonds: 5

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.05

CX Basic pKa: 2.58

CX LogP: 5.28

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

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