ID: ALA5186392

Max Phase: Preclinical

Molecular Formula: C68H76N12Na2O18

Molecular Weight: 1351.44

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@](C(=O)[O-])(n2cc(CCCCNC(=O)c3ccc(C(=O)NCCCCc4cn([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[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C68H78N12O18.2Na/c1-39(81)73-55-51(83)33-67(65(93)94,97-59(55)57(87)53(85)35-71-63(91)47-23-19-43(20-24-47)41-13-5-3-6-14-41)79-37-49(75-77-79)17-9-11-31-69-61(89)45-27-29-46(30-28-45)62(90)70-32-12-10-18-50-38-80(78-76-50)68(66(95)96)34-52(84)56(74-40(2)82)60(98-68)58(88)54(86)36-72-64(92)48-25-21-44(22-26-48)42-15-7-4-8-16-42;;/h3-8,13-16,19-30,37-38,51-60,83-88H,9-12,17-18,31-36H2,1-2H3,(H,69,89)(H,70,90)(H,71,91)(H,72,92)(H,73,81)(H,74,82)(H,93,94)(H,95,96);;/q;2*+1/p-2/t51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+;;/m0../s1

Standard InChI Key:  RUGQIQRWIPXVNF-MFCLGRDDSA-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: 1351.44

Molecular Weight (Monoisotopic): 1350.5557

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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