(2R,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6R)-5-((dihydroxy(oxo)-l6-sulfaneyl)oxy)-6-(((2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)-2-((sulfooxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-4-(sulfooxy)-2-((sulfooxy)methyl)tetrahydro-2H-pyran-3-yl)oxy)-6-((sulfooxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl tris(hydrogen sulfate)sodium

ID: ALA5269056

Chembl Id: CHEMBL5269056

Max Phase: Preclinical

Molecular Formula: C18H44Na10O46S10

Molecular Weight: 1307.09

Names and Identifiers

Canonical SMILES:  O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[SH](=O)(O)O.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]

Standard InChI:  InChI=1S/C18H34O46S10.10Na.10H/c19-16-13(62-72(41,42)43)10(59-69(32,33)34)7(4(53-16)1-50-65(20,21)22)56-17-14(63-73(44,45)46)11(60-70(35,36)37)8(5(54-17)2-51-66(23,24)25)57-18-15(64-74(47,48)49)12(61-71(38,39)40)9(58-68(29,30)31)6(55-18)3-52-67(26,27)28;;;;;;;;;;;;;;;;;;;;/h4-19,73H,1-3H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,44,45,46)(H,47,48,49);;;;;;;;;;;;;;;;;;;;/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-;;;;;;;;;;;;;;;;;;;;/m1..................../s1

Standard InChI Key:  VDCDXVFHPXELRB-LMIFLAFGSA-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

Calculated Properties

Molecular Weight: 1307.09

Molecular Weight (Monoisotopic): 1305.7528

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References

1. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W..  (2020)  Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances.,  193  [PMID:32222663] [10.1016/j.ejmech.2020.112221]

Source

Source(1):

• Scientific Literature