1,4-Bis-(2-aza-1-oxo-8-(sodium(5-acetamido-3,5,9-trideoxy-9-(4-(thiophen-3-yl)benzamido)-D-glycero-alpha-D-galacto-non-2-ulopyranosyloxyonate))-5-thia-octyl)benzene

ID: ALA5202956

Chembl Id: CHEMBL5202956

PubChem CID: 168292728

Max Phase: Preclinical

Molecular Formula: C62H74N6Na2O20S4

Molecular Weight: 1353.58

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccsc3)cc2)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccsc5)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C62H76N6O20S4.2Na/c1-35(69)67-49-45(71)29-61(59(81)82,87-53(49)51(75)47(73)31-65-57(79)41-9-5-37(6-10-41)43-17-25-91-33-43)85-21-3-23-89-27-19-63-55(77)39-13-15-40(16-14-39)56(78)64-20-28-90-24-4-22-86-62(60(83)84)30-46(72)50(68-36(2)70)54(88-62)52(76)48(74)32-66-58(80)42-11-7-38(8-12-42)44-18-26-92-34-44;;/h5-18,25-26,33-34,45-54,71-76H,3-4,19-24,27-32H2,1-2H3,(H,63,77)(H,64,78)(H,65,79)(H,66,80)(H,67,69)(H,68,70)(H,81,82)(H,83,84);;/q;2*+1/p-2/t45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,61+,62+;;/m0../s1

Standard InChI Key:  UGNNWUFLCKOXQH-WBAFFACMSA-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: 1353.58

Molecular Weight (Monoisotopic): 1352.3997

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