ID: ALA5178507

Max Phase: Preclinical

Molecular Formula: C66H77BrN6Na2O20S2

Molecular Weight: 1420.42

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

Standard InChI:  InChI=1S/C66H79BrN6O20S2.2Na/c1-38(74)72-53-49(76)34-65(63(86)87,92-57(53)55(80)51(78)36-70-59(82)44-19-15-42(16-20-44)40-11-5-3-6-12-40)90-27-9-29-94-31-25-68-61(84)46-23-24-47(48(67)33-46)62(85)69-26-32-95-30-10-28-91-66(64(88)89)35-50(77)54(73-39(2)75)58(93-66)56(81)52(79)37-71-60(83)45-21-17-43(18-22-45)41-13-7-4-8-14-41;;/h3-8,11-24,33,49-58,76-81H,9-10,25-32,34-37H2,1-2H3,(H,68,84)(H,69,85)(H,70,82)(H,71,83)(H,72,74)(H,73,75)(H,86,87)(H,88,89);;/q;2*+1/p-2/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;/m0../s1

Standard InChI Key:  WUVAYLONLNXMTR-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: 1420.42

Molecular Weight (Monoisotopic): 1418.3974

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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