ID: ALA5186305

Max Phase: Preclinical

Molecular Formula: C64H82N6Na2O20S2

Molecular Weight: 1321.53

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)CCCCC(=O)NCCSCCCO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(-c4ccccc4)cc3)O2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C64H84N6O20S2.2Na/c1-39(71)69-53-47(73)35-63(61(83)84,89-57(53)55(79)49(75)37-67-59(81)45-23-19-43(20-24-45)41-13-5-3-6-14-41)87-29-11-31-91-33-27-65-51(77)17-9-10-18-52(78)66-28-34-92-32-12-30-88-64(62(85)86)36-48(74)54(70-40(2)72)58(90-64)56(80)50(76)38-68-60(82)46-25-21-44(22-26-46)42-15-7-4-8-16-42;;/h3-8,13-16,19-26,47-50,53-58,73-76,79-80H,9-12,17-18,27-38H2,1-2H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,71)(H,70,72)(H,83,84)(H,85,86);;/q;2*+1/p-2/t47-,48-,49+,50+,53+,54+,55+,56+,57+,58+,63+,64+;;/m0../s1

Standard InChI Key:  PUGRFPNFAUQSEC-FPVRZSRMSA-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: 1321.53

Molecular Weight (Monoisotopic): 1320.5182

AlogP:

#Rotatable Bonds:

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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