ID: ALA4588964

Max Phase: Preclinical

Molecular Formula: C13H8F3NO4

Molecular Weight: 299.20

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1[nH]c(-c2ccccc2C(F)(F)F)cc(=O)c1O

Standard InChI:  InChI=1S/C13H8F3NO4/c14-13(15,16)7-4-2-1-3-6(7)8-5-9(18)11(19)10(17-8)12(20)21/h1-5,19H,(H,17,18)(H,20,21)

Standard InChI Key:  RJFYKQONZNPIBU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 299.20

Molecular Weight (Monoisotopic): 299.0405

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 90.39

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.74

CX Basic pKa:

CX LogP: 1.83

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.27

References

1. Credille CV, Morrison CN, Stokes RW, Dick BL, Feng Y, Sun J, Chen Y, Cohen SM..  (2019)  SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.,  62  (21): [PMID:31536340] [10.1021/acs.jmedchem.9b00747]

Source

Source(1):

• Scientific Literature