sodium (R,R,2R,2'R,4S,4'S,5R,5'R,6R,6'R)-2,2'-(((((terephthaloylbis(azanediyl))bis(ethane-2,1-diyl))bis(sulfanediyl))bis(propane-3,1-diyl))bis(oxy))bis(6-((1R,2R)-3-([1,1'-biphenyl]-4-ylcarboxamido)-1,2-dihydroxypropyl)-5-acetamido-4-(sulfonatoamino)tetrahydro-2H-pyran-2-carboxylate)

ID: ALA5172696

Chembl Id: CHEMBL5172696

PubChem CID: 168271176

Max Phase: Preclinical

Molecular Formula: C66H78N8Na4O24S4

Molecular Weight: 1499.68

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](NS(=O)(=O)[O-])[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C66H82N8O24S4.4Na/c1-39(75)71-53-49(73-101(89,90)91)35-65(63(85)86,97-57(53)55(79)51(77)37-69-61(83)47-19-15-43(16-20-47)41-11-5-3-6-12-41)95-29-9-31-99-33-27-67-59(81)45-23-25-46(26-24-45)60(82)68-28-34-100-32-10-30-96-66(64(87)88)36-50(74-102(92,93)94)54(72-40(2)76)58(98-66)56(80)52(78)38-70-62(84)48-21-17-44(18-22-48)42-13-7-4-8-14-42;;;;/h3-8,11-26,49-58,73-74,77-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,75)(H,72,76)(H,85,86)(H,87,88)(H,89,90,91)(H,92,93,94);;;;/q;4*+1/p-4/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;;;/m0..../s1

Standard InChI Key:  RMEYJBWGHNSAAP-KJSNUYNSSA-J

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1499.68

Molecular Weight (Monoisotopic): 1498.4325

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References

1. Prescher H, Schweizer A, Frank M, Kuhfeldt E, Ring J, Nitschke L..  (2022)  Targeting Human CD22/Siglec-2 with Dimeric Sialosides as Novel Oligosaccharide Mimetics.,  65  (15.0): [PMID:35881556] [10.1021/acs.jmedchem.2c00765]

Source

Source(1):

• Scientific Literature