ID: ALA558122

Max Phase: Preclinical

Molecular Formula: C13H15FN2O4

Molecular Weight: 282.27

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H15FN2O4/c1-3-4-12(18)16-10-5-8(13(19)20)9(14)6-11(10)15-7(2)17/h5-6H,3-4H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)

Standard InChI Key:  FSNZWXMHZZAIPE-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: 282.27

Molecular Weight (Monoisotopic): 282.1016

AlogP: 2.22

#Rotatable Bonds: 5

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: 1.39

CX LogD: -2.04

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.24

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