ID: ALA5195200

Max Phase: Preclinical

Molecular Formula: C66H72N12Na2O20

Molecular Weight: 1355.38

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCc2cn(CCNC(=O)c3ccc(C(=O)NCCn4cc(CO[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c6ccc(-c7ccccc7)cc6)O5)nn4)cc3)nn2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C66H74N12O20.2Na/c1-37(79)71-53-49(81)29-65(63(91)92,97-57(53)55(85)51(83)31-69-61(89)45-17-13-41(14-18-45)39-9-5-3-6-10-39)95-35-47-33-77(75-73-47)27-25-67-59(87)43-21-23-44(24-22-43)60(88)68-26-28-78-34-48(74-76-78)36-96-66(64(93)94)30-50(82)54(72-38(2)80)58(98-66)56(86)52(84)32-70-62(90)46-19-15-42(16-20-46)40-11-7-4-8-12-40;;/h3-24,33-34,49-58,81-86H,25-32,35-36H2,1-2H3,(H,67,87)(H,68,88)(H,69,89)(H,70,90)(H,71,79)(H,72,80)(H,91,92)(H,93,94);;/q;2*+1/p-2/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+;;/m0../s1

Standard InChI Key:  RVBWYTCRMDAGDB-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: 1355.38

Molecular Weight (Monoisotopic): 1354.5142

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