ID: ALA560987

Max Phase: Preclinical

Molecular Formula: C14H17FN2O4

Molecular Weight: 296.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H17FN2O4/c1-4-7(2)13(19)17-11-5-9(14(20)21)10(15)6-12(11)16-8(3)18/h5-7H,4H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

Standard InChI Key:  TVKITEIFJSVNMU-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: 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: 1.94

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.94

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