ID: ALA1934619

Max Phase: Preclinical

Molecular Formula: C12H19NO9

Molecular Weight: 321.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O

Standard InChI:  InChI=1S/C12H19NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,21H,1,3-4H2,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12?/m0/s1

Standard InChI Key:  AZDGKMAJTNBEJF-RIZHGAQMSA-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: 321.28

Molecular Weight (Monoisotopic): 321.1060

AlogP: -3.71

#Rotatable Bonds: 6

Polar Surface Area: 176.78

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.03

CX Basic pKa:

CX LogP: -2.81

CX LogD: -6.28

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.24

Np Likeness Score: 1.74

References

1. Suzuki K, Koyama T, Yingsakmongkon S, Suzuki Y, Hatano K, Matsuoka K..  (2012)  Synthesis and biological evaluation of sialic acid derivatives containing a long hydrophobic chain at the anomeric position and their C-5 linked polymers as potent influenza virus inhibitors.,  20  (1): [PMID:22100261] [10.1016/j.bmc.2011.10.064]

Source

Source(1):

• Scientific Literature