Pentyl-O-[(2-O-sulfonate-alpha-L-idopyranosyluronate)-1->4)-O-(2-amino-N-acetyl-2-deoxy-6-O-sulfonate-alpha-D-glucopyranoside)-(1->4)-O-(2-O-sulfonate-alpha-Lidopyranosyluronate)-(1->4)-O-(2-sulfoamino-2-deoxy-6-O-sulfonate-alpha-Dglucopyranoside)-(1->4)-O-alpha-L-idopyranosyluronate]-(1->4)-O-2-amino-N-acetyl-2-deoxy-6-O-sulfonate-alpha-D-glucopyranoside nonasodium salt

ID: ALA3288260

Chembl Id: CHEMBL3288260

PubChem CID: 90643916

Max Phase: Preclinical

Molecular Formula: C45H64N3Na9O51S6

Molecular Weight: 1664.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[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]5NC(C)=O)[C@H](O)[C@H]4OS(=O)(=O)[O-])[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C45H73N3O51S6.9Na/c1-4-5-6-7-83-40-16(46-11(2)49)19(51)27(13(87-40)8-84-101(68,69)70)90-43-25(57)24(56)30(35(96-43)38(61)62)93-42-18(48-100(65,66)67)21(53)29(15(89-42)10-86-103(74,75)76)92-45-34(99-105(80,81)82)26(58)31(36(97-45)39(63)64)94-41-17(47-12(3)50)20(52)28(14(88-41)9-85-102(71,72)73)91-44-33(98-104(77,78)79)23(55)22(54)32(95-44)37(59)60;;;;;;;;;/h13-36,40-45,48,51-58H,4-10H2,1-3H3,(H,46,49)(H,47,50)(H,59,60)(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;;;/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-,33-,34-,35-,36-,40+,41-,42-,43-,44-,45-;;;;;;;;;/m1........./s1

Standard InChI Key:  IEPXYQHHKOIABT-KCMCRQLSSA-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: 1664.45

Molecular Weight (Monoisotopic): 1663.1535

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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