ID: ALA5175005

Max Phase: Preclinical

Molecular Formula: C32H58O17

Molecular Weight: 714.80

Representations

Canonical SMILES:  CCCCCCCCO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O

Standard InChI:  InChI=1S/C32H58O17/c1-6-7-8-9-10-11-12-42-29-23(39)26(18(34)14(3)43-29)48-31-25(41)28(20(36)16(5)45-31)49-32-24(40)27(19(35)15(4)46-32)47-30-22(38)21(37)17(33)13(2)44-30/h13-41H,6-12H2,1-5H3/t13-,14-,15-,16-,17+,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-/m0/s1

Standard InChI Key:  XMXDRVOBXQNHCE-GFKWWACISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 714.80

Molecular Weight (Monoisotopic): 714.3674

AlogP: -2.25

#Rotatable Bonds: 14

Polar Surface Area: 255.91

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa:

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.09

Np Likeness Score: 0.97

References

1. Koike T, Sugimoto A, Kosono S, Komaba S, Kanno Y, Kitamura T, Anzai I, Watanabe T, Takahashi D, Toshima K..  (2021)  Synthesis of low-molecular weight fucoidan derivatives and their binding abilities to SARS-CoV-2 spike proteins.,  12  (12.0): [PMID:35028561] [10.1039/D1MD00264C]

Source

Source(1):

• Scientific Literature