ID: ALA5201321

Max Phase: Preclinical

Molecular Formula: C78H103N9Na4O30S4

Molecular Weight: 1779.02

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](NS(=O)(=O)[O-])[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccccc5)cc4)O3)c(OCCOCCOCCOCCOCCOCCN)c2)(C(=O)[O-])C[C@@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C78H107N9O30S4.4Na/c1-50(88)84-65-60(86-120(102,103)104)46-77(75(98)99,116-69(65)67(92)62(90)48-82-71(94)56-19-15-54(16-20-56)52-11-5-3-6-12-52)114-28-9-41-118-43-26-80-73(96)58-23-24-59(64(45-58)113-40-39-112-38-37-111-36-35-110-34-33-109-32-31-108-30-25-79)74(97)81-27-44-119-42-10-29-115-78(76(100)101)47-61(87-121(105,106)107)66(85-51(2)89)70(117-78)68(93)63(91)49-83-72(95)57-21-17-55(18-22-57)53-13-7-4-8-14-53;;;;/h3-8,11-24,45,60-63,65-70,86-87,90-93H,9-10,25-44,46-49,79H2,1-2H3,(H,80,96)(H,81,97)(H,82,94)(H,83,95)(H,84,88)(H,85,89)(H,98,99)(H,100,101)(H,102,103,104)(H,105,106,107);;;;/q;4*+1/p-4/t60-,61-,62+,63+,65+,66+,67+,68+,69+,70+,77+,78+;;;;/m0..../s1

Standard InChI Key:  SHQONQKUWJGYIC-AEVBLGDQSA-J

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: 1779.02

Molecular Weight (Monoisotopic): 1777.6007

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