ID: ALA5282696

Max Phase: Preclinical

Molecular Formula: C22H17F4NO2

Molecular Weight: 403.38

Representations

Canonical SMILES:  Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C22H17F4NO2/c1-13-8-14(12-27-19-10-16(21(28)29)9-18(23)11-19)2-7-20(13)15-3-5-17(6-4-15)22(24,25)26/h2-11,27H,12H2,1H3,(H,28,29)

Standard InChI Key:  SMRIAXWJDJOGQF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 403.38

Molecular Weight (Monoisotopic): 403.1195

AlogP: 6.13

#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: 4.46

CX Basic pKa: 2.63

CX LogP: 5.85

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.10

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