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Methyl [2,6-di-O-sulfonato-alpha-D-glucopyranosyl]-(1->4)-[3-O-methyl-beta-D-glucopyranosyluronate]-(1->4)[2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl]-(1->4)-[3-O-methyl-2-O-sulfonato-alpha-L-idopyranosyluronate]-(1->4)-2,3,6-tri-O-sulfonato-alpha-D-glucopyranoside sodium salt

main product photo

ID: ALA5180987

PubChem CID: 168276331

Max Phase: Preclinical

Molecular Formula: C33H43Na11O55S9

Molecular Weight: 1619.34

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CO[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](O)[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[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+].[Na+].[Na+]

Standard InChI:  InChI=1S/C33H54O55S9.11Na/c1-68-15-12(36)29(81-22(27(37)38)18(15)79-31-16(83-92(50,51)52)11(35)10(34)7(74-31)4-71-89(41,42)43)77-13-9(6-73-91(47,48)49)76-32(26(88-97(65,66)67)21(13)85-94(56,57)58)80-19-17(69-2)24(86-95(59,60)61)33(82-23(19)28(39)40)78-14-8(5-72-90(44,45)46)75-30(70-3)25(87-96(62,63)64)20(14)84-93(53,54)55;;;;;;;;;;;/h7-26,29-36H,4-6H2,1-3H3,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;;;;;;/q;11*+1/p-11/t7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25-,26-,29-,30+,31-,32-,33-;;;;;;;;;;;/m1.........../s1

Standard InChI Key:  IMUOOPDDVOFPFD-KUYQJWAUSA-C

Molfile:  

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M  CHG  8   1   1  15  -1  18  -1  31  -1  33  -1  49  -1  52  -1  57  -1
M  CHG  8  65  -1  82  -1  92  -1  98  -1  99   1 100   1 101   1 102   1
M  CHG  6 103   1 104   1 105   1 106   1 107   1 108   1
M  END

Associated Targets(Human)

Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F10 Tclin Coagulation factor X (9693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1619.34Molecular Weight (Monoisotopic): 1617.8915AlogP: ┄#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. Zhou Z, Zhang L, Wu X, Luo L, Wu J, Xu D, Wu M..  (2022)  Chemical synthesis and pharmacological properties of heparin pentasaccharide analogues.,  234  [PMID:35279609] [10.1016/j.ejmech.2022.114256]

Source

Source(1):

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