ID: ALA5186241

Max Phase: Preclinical

Molecular Formula: C58H70N6Na2O20S6

Molecular Weight: 1365.64

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3cccs3)s2)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(-c5cccs5)s4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C58H72N6O20S6.2Na/c1-31(65)63-45-35(67)27-57(55(77)78,83-49(45)47(71)37(69)29-61-53(75)43-15-13-41(89-43)39-7-3-23-87-39)81-19-5-21-85-25-17-59-51(73)33-9-11-34(12-10-33)52(74)60-18-26-86-22-6-20-82-58(56(79)80)28-36(68)46(64-32(2)66)50(84-58)48(72)38(70)30-62-54(76)44-16-14-42(90-44)40-8-4-24-88-40;;/h3-4,7-16,23-24,35-38,45-50,67-72H,5-6,17-22,25-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,65)(H,64,66)(H,77,78)(H,79,80);;/q;2*+1/p-2/t35-,36-,37+,38+,45+,46+,47+,48+,49+,50+,57+,58+;;/m0../s1

Standard InChI Key:  XCHJNNMBDQINJG-DVLFULGSSA-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: 1365.64

Molecular Weight (Monoisotopic): 1364.3126

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