ID: ALA5201689

Max Phase: Preclinical

Molecular Formula: C32H49Na9O44S9

Molecular Weight: 1435.38

Representations

Canonical SMILES:  CCCCCCCCO[C@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C32H58O44S9.9Na/c1-6-7-8-9-10-11-12-60-29-25(73-82(48,49)50)21(69-78(36,37)38)17(13(2)61-29)65-30-26(74-83(51,52)53)22(70-79(39,40)41)18(14(3)62-30)66-31-27(75-84(54,55)56)23(71-80(42,43)44)19(15(4)63-31)67-32-28(76-85(57,58)59)24(72-81(45,46)47)20(16(5)64-32)68-77(33,34)35;;;;;;;;;/h13-32H,6-12H2,1-5H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;;;;;;/q;9*+1/p-9/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:  CIMLGCBRZXFYKF-VJHPJELWSA-E

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: 1435.38

Molecular Weight (Monoisotopic): 1433.9787

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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