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Methyl [4-O-methyl-2,3,6-tri-O-sulfonato-alpha-D-glucopyranosyl]-(1->4)-[2-O-acetyl-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: ALA5207683

PubChem CID: 168297461

Max Phase: Preclinical

Molecular Formula: C36H46Na12O59S10

Molecular Weight: 1755.47

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](OC)[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4OC(C)=O)[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/C36H58O59S10.12Na/c1-9(37)79-25-16(73-3)18(85-34-28(94-104(66,67)68)20(89-99(51,52)53)13(72-2)10(81-34)6-76-96(42,43)44)23(30(38)39)87-33(25)83-15-12(8-78-98(48,49)50)82-35(29(95-105(69,70)71)22(15)91-101(57,58)59)86-19-17(74-4)26(92-102(60,61)62)36(88-24(19)31(40)41)84-14-11(7-77-97(45,46)47)80-32(75-5)27(93-103(63,64)65)21(14)90-100(54,55)56;;;;;;;;;;;;/h10-29,32-36H,6-8H2,1-5H3,(H,38,39)(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);;;;;;;;;;;;/q;12*+1/p-12/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-;;;;;;;;;;;;/m1............/s1

Standard InChI Key:  PCGIERIWMDXVSL-UGRKVKMPSA-B

Molfile:  

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M  CHG  8   1   1  16  -1  19  -1  20  -1  35  -1  38  -1  54  -1  59  -1
M  CHG  8  64  -1  72  -1  89  -1  99  -1 106  -1 107   1 108   1 109   1
M  CHG  8 110   1 111   1 112   1 113   1 114   1 115   1 116   1 117   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: 1755.47Molecular Weight (Monoisotopic): 1753.8745AlogP: ┄#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):

🔙[Back to Compounds]
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