ID: ALA5185040

Max Phase: Preclinical

Molecular Formula: C84H114N6Na2O29S2

Molecular Weight: 1738.00

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O[C@@](OCCCSCCOCCOCCOCCOCCNC(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCSCCCO[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/C84H116N6O29S2.2Na/c1-57(91)89-71-67(93)53-83(81(103)104,118-75(71)73(97)69(95)55-87-79(101)65-19-15-61(16-20-65)59-11-5-3-6-12-59)116-29-9-49-120-51-47-114-45-43-112-41-38-110-36-34-108-32-28-86-78(100)64-25-23-63(24-26-64)77(99)85-27-31-107-33-35-109-37-39-111-40-42-113-44-46-115-48-52-121-50-10-30-117-84(82(105)106)54-68(94)72(90-58(2)92)76(119-84)74(98)70(96)56-88-80(102)66-21-17-62(18-22-66)60-13-7-4-8-14-60;;/h3-8,11-26,67-76,93-98H,9-10,27-56H2,1-2H3,(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,91)(H,90,92)(H,103,104)(H,105,106);;/q;2*+1/p-2/t67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,83+,84+;;/m0../s1

Standard InChI Key:  DDYYUZXSYHPXBN-BFLPWBQISA-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: 1738.00

Molecular Weight (Monoisotopic): 1736.7228

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