ID: ALA5205947

Max Phase: Preclinical

Molecular Formula: C66H78N6Na2O20S2

Molecular Weight: 1341.52

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCC(=O)Nc2ccc(NC(=O)CCSCCCO[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/C66H80N6O20S2.2Na/c1-39(73)69-55-49(75)35-65(63(85)86,91-59(55)57(81)51(77)37-67-61(83)45-19-15-43(16-20-45)41-11-5-3-6-12-41)89-29-9-31-93-33-27-53(79)71-47-23-25-48(26-24-47)72-54(80)28-34-94-32-10-30-90-66(64(87)88)36-50(76)56(70-40(2)74)60(92-66)58(82)52(78)38-68-62(84)46-21-17-44(18-22-46)42-13-7-4-8-14-42;;/h3-8,11-26,49-52,55-60,75-78,81-82H,9-10,27-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,73)(H,70,74)(H,71,79)(H,72,80)(H,85,86)(H,87,88);;/q;2*+1/p-2/t49-,50-,51+,52+,55+,56+,57+,58+,59+,60+,65+,66+;;/m0../s1

Standard InChI Key:  NYHWEJGBCQKEEK-DUDVEJIISA-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: 1341.52

Molecular Weight (Monoisotopic): 1340.4869

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