ID: ALA5201392

Max Phase: Preclinical

Molecular Formula: C64H76N6Na2O20S3

Molecular Weight: 1347.55

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)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)cc4)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C64H78N6O20S3.2Na/c1-37(71)69-51-46(73)33-63(61(83)84,89-55(51)53(77)48(75)35-67-59(81)44-16-12-40(13-17-44)39-9-4-3-5-10-39)87-26-7-28-91-31-24-65-57(79)42-20-22-43(23-21-42)58(80)66-25-32-92-29-8-27-88-64(62(85)86)34-47(74)52(70-38(2)72)56(90-64)54(78)49(76)36-68-60(82)45-18-14-41(15-19-45)50-11-6-30-93-50;;/h3-6,9-23,30,46-49,51-56,73-78H,7-8,24-29,31-36H2,1-2H3,(H,65,79)(H,66,80)(H,67,81)(H,68,82)(H,69,71)(H,70,72)(H,83,84)(H,85,86);;/q;2*+1/p-2/t46-,47-,48+,49+,51+,52+,53+,54+,55+,56+,63+,64+;;/m0../s1

Standard InChI Key:  LQMHMGCGDOHDAQ-ICWZBPETSA-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: 1347.55

Molecular Weight (Monoisotopic): 1346.4433

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