ID: ALA5185214

Max Phase: Preclinical

Molecular Formula: C53H69N5Na2O20S2

Molecular Weight: 1162.30

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)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)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C53H71N5O20S2.2Na/c1-30(60)57-41-37(62)26-52(50(71)72,77-45(41)43(66)39(64)28-56-49(70)36-12-10-33(11-13-36)32-8-4-3-5-9-32)75-20-6-22-79-24-18-54-47(68)34-14-16-35(17-15-34)48(69)55-19-25-80-23-7-21-76-53(51(73)74)27-38(63)42(58-31(2)61)46(78-53)44(67)40(65)29-59;;/h3-5,8-17,37-46,59,62-67H,6-7,18-29H2,1-2H3,(H,54,68)(H,55,69)(H,56,70)(H,57,60)(H,58,61)(H,71,72)(H,73,74);;/q;2*+1/p-2/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,52+,53+;;/m0../s1

Standard InChI Key:  AJAYZVKIUHTXOJ-BZUHYQSSSA-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: 1162.30

Molecular Weight (Monoisotopic): 1161.4134

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