ID: ALA571446

Max Phase: Preclinical

Molecular Formula: C13H13FN2O4

Molecular Weight: 280.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)C1CC1

Standard InChI:  InChI=1S/C13H13FN2O4/c1-6(17)15-11-5-9(14)8(13(19)20)4-10(11)16-12(18)7-2-3-7/h4-5,7H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)

Standard InChI Key:  LJEAVQYWGNGCQK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 280.26

Molecular Weight (Monoisotopic): 280.0859

AlogP: 1.83

#Rotatable Bonds: 4

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 1.03

CX LogD: -2.41

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.49

References

1. Magesh S, Savita V, Moriya S, Suzuki T, Miyagi T, Ishida H, Kiso M..  (2009)  Human sialidase inhibitors: design, synthesis, and biological evaluation of 4-acetamido-5-acylamido-2-fluoro benzoic acids.,  17  (13): [PMID:19450982] [10.1016/j.bmc.2009.04.065]

Source

Source(1):

• Scientific Literature