ID: ALA3588980

Max Phase: Preclinical

Molecular Formula: C14H19F2NO8

Molecular Weight: 367.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCCC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO

Standard InChI:  InChI=1S/C14H19F2NO8/c1-2-3-4-7(20)17-8-10(22)12(15)14(16,13(23)24)25-11(8)9(21)6(19)5-18/h1,6,8-12,18-19,21-22H,3-5H2,(H,17,20)(H,23,24)/t6-,8-,9-,10-,11-,12-,14-/m1/s1

Standard InChI Key:  YQKIVRZQGBPFKN-UIBSCBFDSA-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: 367.30

Molecular Weight (Monoisotopic): 367.1079

AlogP: -2.55

#Rotatable Bonds: 7

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: -2.03

CX LogD: -5.47

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.27

Np Likeness Score: 0.68

References

1. Cairo CW.  (2014)  Inhibitors of the human neuraminidase enzymes,  5  (8): [10.1039/C4MD00089G]

Source

Source(1):

• Scientific Literature