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Methyl [2,3,6-tri-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: ALA5203721

PubChem CID: 168293532

Max Phase: Preclinical

Molecular Formula: C33H42Na12O58S10

Molecular Weight: 1699.41

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](OS(=O)(=O)[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+].[Na+]

Standard InChI:  InChI=1S/C33H54O58S10.12Na/c1-70-14-11(35)29(83-21(27(36)37)17(14)81-31-23(88-98(58,59)60)15(85-95(49,50)51)10(34)7(76-31)4-73-92(40,41)42)79-12-9(6-75-94(46,47)48)78-32(26(91-101(67,68)69)20(12)87-97(55,56)57)82-18-16(71-2)24(89-99(61,62)63)33(84-22(18)28(38)39)80-13-8(5-74-93(43,44)45)77-30(72-3)25(90-100(64,65)66)19(13)86-96(52,53)54;;;;;;;;;;;;/h7-26,29-35H,4-6H2,1-3H3,(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;;;/q;12*+1/p-12/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:  ZYQXBSQOPFSOKJ-DVVAFNSXSA-B

Molfile:  

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M  CHG  8   1   1  16  -1  19  -1  20  -1  35  -1  37  -1  53  -1  56  -1
M  CHG  8  61  -1  69  -1  86  -1  96  -1 102  -1 103   1 104   1 105   1
M  CHG  8 106   1 107   1 108   1 109   1 110   1 111   1 112   1 113   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: 1699.41Molecular Weight (Monoisotopic): 1697.8483AlogP: ┄#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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