ID: ALA5179852

Max Phase: Preclinical

Molecular Formula: C66H82N6Na2O18S2

Molecular Weight: 1313.56

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCNCc2ccc(CNCCSCCCO[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)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C66H84N6O18S2.2Na/c1-41(73)71-55-51(75)35-65(63(83)84,89-59(55)57(79)53(77)39-69-61(81)49-23-19-47(20-24-49)45-11-5-3-6-12-45)87-29-9-31-91-33-27-67-37-43-15-17-44(18-16-43)38-68-28-34-92-32-10-30-88-66(64(85)86)36-52(76)56(72-42(2)74)60(90-66)58(80)54(78)40-70-62(82)50-25-21-48(22-26-50)46-13-7-4-8-14-46;;/h3-8,11-26,51-60,67-68,75-80H,9-10,27-40H2,1-2H3,(H,69,81)(H,70,82)(H,71,73)(H,72,74)(H,83,84)(H,85,86);;/q;2*+1/p-2/t51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,65+,66+;;/m0../s1

Standard InChI Key:  XCYXGIKFGIRENI-PJXSCNBCSA-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: 1313.56

Molecular Weight (Monoisotopic): 1312.5284

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