ID: ALA5170100

Max Phase: Preclinical

Molecular Formula: C40H60N4Na2O20S2

Molecular Weight: 983.08

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OCCCSCCNC(=O)c2ccc(C(=O)NCCSCCCO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)cc2)(C(=O)[O-])C[C@@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C40H62N4O20S2.2Na/c1-21(47)43-29-25(49)17-39(37(57)58,63-33(29)31(53)27(51)19-45)61-11-3-13-65-15-9-41-35(55)23-5-7-24(8-6-23)36(56)42-10-16-66-14-4-12-62-40(38(59)60)18-26(50)30(44-22(2)48)34(64-40)32(54)28(52)20-46;;/h5-8,25-34,45-46,49-54H,3-4,9-20H2,1-2H3,(H,41,55)(H,42,56)(H,43,47)(H,44,48)(H,57,58)(H,59,60);;/q;2*+1/p-2/t25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,39+,40+;;/m0../s1

Standard InChI Key:  XCMCXTAXWOBGKN-GMPVQRATSA-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: 983.08

Molecular Weight (Monoisotopic): 982.3399

AlogP: -4.28

#Rotatable Bonds: 28

Polar Surface Area: 389.76

Molecular Species: ACID

HBA: 20

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.91

CX Basic pKa:

CX LogP: -4.57

CX LogD: -11.45

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: 0.16

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