ID: ALA560978

Max Phase: Preclinical

Molecular Formula: C14H17FN2O4

Molecular Weight: 296.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H17FN2O4/c1-7(18)16-11-6-9(15)8(12(19)20)5-10(11)17-13(21)14(2,3)4/h5-6H,1-4H3,(H,16,18)(H,17,21)(H,19,20)

Standard InChI Key:  OMIXULMLNFFJKX-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: 296.30

Molecular Weight (Monoisotopic): 296.1172

AlogP: 2.47

#Rotatable Bonds: 3

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: 2.05

CX LogD: -1.39

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.21

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