ID: ALA5192762

Max Phase: Preclinical

Molecular Formula: C66H76Cl2N6Na2O20S2

Molecular Weight: 1410.41

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3Cl)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(-c5ccccc5Cl)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C66H78Cl2N6O20S2.2Na/c1-37(75)73-53-49(77)33-65(63(87)88,93-57(53)55(81)51(79)35-71-61(85)43-17-13-39(14-18-43)45-9-3-5-11-47(45)67)91-27-7-29-95-31-25-69-59(83)41-21-23-42(24-22-41)60(84)70-26-32-96-30-8-28-92-66(64(89)90)34-50(78)54(74-38(2)76)58(94-66)56(82)52(80)36-72-62(86)44-19-15-40(16-20-44)46-10-4-6-12-48(46)68;;/h3-6,9-24,49-58,77-82H,7-8,25-36H2,1-2H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,75)(H,74,76)(H,87,88)(H,89,90);;/q;2*+1/p-2/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;/m0../s1

Standard InChI Key:  QWTWUDNQOTYVPY-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: 1410.41

Molecular Weight (Monoisotopic): 1408.4089

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