sodium (R,R,2R,2'R,4S,4'S,5R,5'R,6R,6'R)-2,2'-(4,4'-((terephthaloylbis(azanediyl))bis(butane-4,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(6-((1R,2R)-3-([1,1'-biphenyl]-4-ylcarboxamido)-1,2-dihydroxypropyl)-5-acetamido-4-hydroxytetrahydro-2H-pyran-2-carboxylate)

ID: ALA5186392

Chembl Id: CHEMBL5186392

PubChem CID: 168279899

Max Phase: Preclinical

Molecular Formula: C68H76N12Na2O18

Molecular Weight: 1351.44

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@](C(=O)[O-])(n2cc(CCCCNC(=O)c3ccc(C(=O)NCCCCc4cn([C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c6ccc(-c7ccccc7)cc6)O5)nn4)cc3)nn2)C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C68H78N12O18.2Na/c1-39(81)73-55-51(83)33-67(65(93)94,97-59(55)57(87)53(85)35-71-63(91)47-23-19-43(20-24-47)41-13-5-3-6-14-41)79-37-49(75-77-79)17-9-11-31-69-61(89)45-27-29-46(30-28-45)62(90)70-32-12-10-18-50-38-80(78-76-50)68(66(95)96)34-52(84)56(74-40(2)82)60(98-68)58(88)54(86)36-72-64(92)48-25-21-44(22-26-48)42-15-7-4-8-16-42;;/h3-8,13-16,19-30,37-38,51-60,83-88H,9-12,17-18,31-36H2,1-2H3,(H,69,89)(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,74,82)(H,93,94)(H,95,96);;/q;2*+1/p-2/t51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+;;/m0../s1

Standard InChI Key:  RUGQIQRWIPXVNF-MFCLGRDDSA-L

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: 1351.44

Molecular Weight (Monoisotopic): 1350.5557

AlogP: ┄

#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. 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