(2R,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6R)-6-(((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)-4,5-bis(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: ALA5276166

Chembl Id: CHEMBL5276166

Max Phase: Preclinical

Molecular Formula: C24H57Na13O60S13

Molecular Weight: 1709.43

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](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](OS(=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]1O[SH](=O)(O)O.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]

Standard InChI:  InChI=1S/C24H44O60S13.13Na.13H/c25-21-17(81-94(53,54)55)13(77-90(41,42)43)9(5(69-21)1-65-85(26,27)28)73-22-18(82-95(56,57)58)14(78-91(44,45)46)10(6(70-22)2-66-86(29,30)31)74-23-19(83-96(59,60)61)15(79-92(47,48)49)11(7(71-23)3-67-87(32,33)34)75-24-20(84-97(62,63)64)16(80-93(50,51)52)12(76-89(38,39)40)8(72-24)4-68-88(35,36)37;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-25,95H,1-4H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;;;;;;;;;;;;;;;;;;;;;/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-;;;;;;;;;;;;;;;;;;;;;;;;;;/m1........................../s1

Standard InChI Key:  LRSWTNPEWMSTJM-YCXLYQHCSA-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: 1709.43

Molecular Weight (Monoisotopic): 1707.6761

AlogP: ┄

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CX Basic pKa: ┄

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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