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sodium(2R,3R,4S)-2-((2S,3R,4R,5R,6R)-3-acetamido-2-((1S,2R,3R,4S)-1-carboxylato-1,4,5-trihydroxy-3-((2S,3S,4R,5S,6S)-4-hydroxy-6-methyl-3,5-bis(sulfonatooxy)tetrahydro-2H-pyran-2-yloxy)pentan-2-yloxy)-5-(sulfonatooxy)-6-(sulfonatooxymethyl)tetrahydro-2H-pyran-4-yloxy)-3-hydroxy-4-((2S,3S,4R,5S,6S)-4-hydroxy-6-methyl-3,5-bis(sulfonatooxy)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydro-2H-pyran-6-carboxylate

main product photo

ID: ALA4216002

PubChem CID: 145972576

Max Phase: Preclinical

Molecular Formula: C32H43NNa8O43S6

Molecular Weight: 1330.13

Molecule Type: Small molecule

Associated Items:

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

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)[O-])[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)[O-])[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C32H51NO43S6.8Na/c1-7-19(72-78(48,49)50)16(38)25(75-81(57,58)59)31(64-7)66-11-4-12(27(41)42)67-30(15(11)37)70-23-14(33-9(3)35)29(68-13(6-63-77(45,46)47)22(23)74-80(54,55)56)71-24(18(40)28(43)44)21(10(36)5-34)69-32-26(76-82(60,61)62)17(39)20(8(2)65-32)73-79(51,52)53;;;;;;;;/h4,7-8,10-11,13-26,29-32,34,36-40H,5-6H2,1-3H3,(H,33,35)(H,41,42)(H,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);;;;;;;;/q;8*+1/p-8/t7-,8-,10-,11-,13+,14+,15+,16+,17+,18-,19+,20+,21+,22-,23+,24+,25-,26-,29-,30-,31-,32-;;;;;;;;/m0......../s1

Standard InChI Key:  DKBDSPGALIDGGC-OYLRIIFQSA-F

Molfile:  

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M  CHG  8   1   1   2   1   3   1   4   1   5   1   6   1   7   1  25  -1
M  CHG  8  27  -1  60  -1  69  -1  83  -1  85  -1  89  -1  91  -1  94   1
M  END

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F9 Tchem Coagulation factor IX/VIII (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (7708 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

F10 Coagulation factor X (201 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 1330.13Molecular Weight (Monoisotopic): 1329.0159AlogP: ┄#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. Shang F, Gao N, Yin R, Lin L, Xiao C, Zhou L, Li Z, Purcell SW, Wu M, Zhao J..  (2018)  Precise structures of fucosylated glycosaminoglycan and its oligosaccharides as novel intrinsic factor Xase inhibitors.,  148  [PMID:29477075] [10.1016/j.ejmech.2018.02.047]

Source

Source(1):

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