ID: ALA541257

Max Phase: Preclinical

Molecular Formula: C15H17FN2O4

Molecular Weight: 308.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(F)c(C(=O)O)cc1NC(=O)C1CCCC1

Standard InChI:  InChI=1S/C15H17FN2O4/c1-8(19)17-13-7-11(16)10(15(21)22)6-12(13)18-14(20)9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,17,19)(H,18,20)(H,21,22)

Standard InChI Key:  ZWVFCXAGLPMNES-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: 308.31

Molecular Weight (Monoisotopic): 308.1172

AlogP: 2.61

#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: 1.92

CX LogD: -1.52

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.38

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