3-Fluoro-5-(((6-(4-(trifluoromethyl)phenyl)pyridin-3-yl)methyl)amino)benzoic Acid

ID: ALA5290621

Chembl Id: CHEMBL5290621

Max Phase: Preclinical

Molecular Formula: C20H14F4N2O2

Molecular Weight: 390.34

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)c1

Standard InChI:  InChI=1S/C20H14F4N2O2/c21-16-7-14(19(27)28)8-17(9-16)25-10-12-1-6-18(26-11-12)13-2-4-15(5-3-13)20(22,23)24/h1-9,11,25H,10H2,(H,27,28)

Standard InChI Key:  UHJDOMZMXIOCJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290621

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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: 390.34

Molecular Weight (Monoisotopic): 390.0991

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 62.22

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.62

CX Basic pKa: 3.95

CX LogP: 4.18

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.41

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