ID: ALA1934618

Max Phase: Preclinical

Molecular Formula: C24H43NO8S

Molecular Weight: 505.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H43NO8S/c1-3-5-6-7-8-9-10-11-12-13-14-34-24(23(31)32)15-17(27)20(25-19(29)4-2)22(33-24)21(30)18(28)16-26/h4,17-18,20-22,26-28,30H,2-3,5-16H2,1H3,(H,25,29)(H,31,32)/t17-,18+,20+,21+,22+,24-/m0/s1

Standard InChI Key:  KWQWMHSXMSUNFJ-LXQRBIETSA-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: 505.67

Molecular Weight (Monoisotopic): 505.2709

AlogP: 1.96

#Rotatable Bonds: 18

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.60

CX Basic pKa:

CX LogP: 3.40

CX LogD: 0.06

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: 1.00

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