ID: ALA1934620

Max Phase: Preclinical

Molecular Formula: C30H54N2O9S

Molecular Weight: 618.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)NCCCCCC(=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/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1

Standard InChI Key:  GKSJPGAXWXUBMN-MVPXLJDHSA-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: 618.83

Molecular Weight (Monoisotopic): 618.3550

AlogP: 2.63

#Rotatable Bonds: 24

Polar Surface Area: 185.65

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 3.71

CX LogD: 0.35

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: 0.60

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