ID: ALA5182284

Max Phase: Preclinical

Molecular Formula: C66H84N6Na2O20S2

Molecular Weight: 1347.57

Representations

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](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]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C66H86N6O20S2.2Na/c1-39(73)71-53-49(75)35-65(63(85)86,91-57(53)55(79)51(77)37-69-61(83)47-19-15-43(16-20-47)41-11-5-3-6-12-41)89-29-9-31-93-33-27-67-59(81)45-23-25-46(26-24-45)60(82)68-28-34-94-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-62(84)48-21-17-44(18-22-48)42-13-7-4-8-14-42;;/h3,5-6,11-12,15-26,42,49-58,75-80H,4,7-10,13-14,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88);;/q;2*+1/p-2/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;/m0../s1

Standard InChI Key:  VSHJZTYZXNJXAO-OKQIABBQSA-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

Properties

Molecular Weight: 1347.57

Molecular Weight (Monoisotopic): 1346.5338

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