5-Aminopentyl-O-(2-O-Sulfo-alpha-L-idopyranosyluronic Acid)-(1->4)-O-(2-Deoxy-2-sulfamido-alpha-D-glucopyranosyl)-(1->4)-O-(2-O-sulfo-alpha-Lidopyranosylur onicAcid)-(1->4)-O-(2-Deoxy-2-sulfamido-alpha-D-glucopyranosyl)-(1->4)-O(2-O-Sulfo-alpha-L-idopyranosyluronic Acid)-(1->4)-2-deoxy-2-sulfamido-alpha-D-glucopyranoside nonasodium salt

ID: ALA3288259

Chembl Id: CHEMBL3288259

PubChem CID: 90643920

Max Phase: Preclinical

Molecular Formula: C41H61N4Na9O49S6

Molecular Weight: 1595.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6OS(=O)(=O)[O-])[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C41H70N4O49S6.9Na/c42-4-2-1-3-5-80-36-12(43-95(62,63)64)15(49)22(9(6-46)81-36)85-40-29(93-99(74,75)76)20(54)25(31(90-40)34(58)59)88-38-14(45-97(68,69)70)17(51)24(11(8-48)83-38)86-41-30(94-100(77,78)79)21(55)26(32(91-41)35(60)61)87-37-13(44-96(65,66)67)16(50)23(10(7-47)82-37)84-39-28(92-98(71,72)73)19(53)18(52)27(89-39)33(56)57;;;;;;;;;/h9-32,36-41,43-55H,1-8,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79);;;;;;;;;/q;9*+1/p-9/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,36+,37-,38-,39-,40-,41-;;;;;;;;;/m1........./s1

Standard InChI Key:  ICOBNEXLFYOZOC-SVSDVRNOSA-E

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

Calculated Properties

Molecular Weight: 1595.39

Molecular Weight (Monoisotopic): 1594.1433

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References

1. Roy S, El Hadri A, Richard S, Denis F, Holte K, Duffner J, Yu F, Galcheva-Gargova Z, Capila I, Schultes B, Petitou M, Kaundinya GV..  (2014)  Synthesis and biological evaluation of a unique heparin mimetic hexasaccharide for structure-activity relationship studies.,  57  (11): [PMID:24786387] [10.1021/jm4016069]

Source

Source(1):

• Scientific Literature