ID: ALA5180741

Max Phase: Preclinical

Molecular Formula: C72H82N6Na2O20S2

Molecular Weight: 1417.62

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(-c3ccc(C(=O)NCCSCCCO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c5ccc(-c6ccccc6)cc5)O4)cc3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C72H84N6O20S2.2Na/c1-43(79)77-59-55(81)39-71(69(91)92,97-63(59)61(85)57(83)41-75-67(89)53-27-15-47(16-28-53)45-11-5-3-6-12-45)95-33-9-35-99-37-31-73-65(87)51-23-19-49(20-24-51)50-21-25-52(26-22-50)66(88)74-32-38-100-36-10-34-96-72(70(93)94)40-56(82)60(78-44(2)80)64(98-72)62(86)58(84)42-76-68(90)54-29-17-48(18-30-54)46-13-7-4-8-14-46;;/h3-8,11-30,55-64,81-86H,9-10,31-42H2,1-2H3,(H,73,87)(H,74,88)(H,75,89)(H,76,90)(H,77,79)(H,78,80)(H,91,92)(H,93,94);;/q;2*+1/p-2/t55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,71+,72+;;/m0../s1

Standard InChI Key:  HTCHPOUZKIBZBJ-SVCIEFFQSA-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: 1417.62

Molecular Weight (Monoisotopic): 1416.5182

AlogP:

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Molecular Species:

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