ID: ALA5186602

Max Phase: Preclinical

Molecular Formula: C66H78N6Na2O20S2

Molecular Weight: 1341.52

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)c2cccc(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)c2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C66H80N6O20S2.2Na/c1-39(73)71-53-49(75)35-65(63(85)86,91-57(53)55(79)51(77)37-69-59(81)45-22-18-43(19-23-45)41-12-5-3-6-13-41)89-28-10-30-93-32-26-67-61(83)47-16-9-17-48(34-47)62(84)68-27-33-94-31-11-29-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-60(82)46-24-20-44(21-25-46)42-14-7-4-8-15-42;;/h3-9,12-25,34,49-58,75-80H,10-11,26-33,35-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(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:  YWIGOTPUYMEGJF-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: 1341.52

Molecular Weight (Monoisotopic): 1340.4869

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