ID: ALA4761167

Max Phase: Preclinical

Molecular Formula: C52H67N8NaO16S

Molecular Weight: 1093.22

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCn1cc(-c2ccc(CO[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc4ccc(-c5ccc(O)cc5)cc4)O3)cc2)nn1.[Na+]

Standard InChI:  InChI=1S/C52H68N8O16S.Na/c61-29-45(67)56-47-40(63)26-52(50(69)70,76-49(47)48(68)41(64)27-54-44(66)25-32-5-9-34(10-6-32)35-13-15-37(62)16-14-35)75-30-33-7-11-36(12-8-33)38-28-60(59-58-38)18-20-73-22-24-74-23-21-72-19-17-53-43(65)4-2-1-3-42-46-39(31-77-42)55-51(71)57-46;/h5-16,28,39-42,46-49,61-64,68H,1-4,17-27,29-31H2,(H,53,65)(H,54,66)(H,56,67)(H,69,70)(H2,55,57,71);/q;+1/p-1/t39-,40+,41-,42-,46-,47-,48-,49-,52-;/m1./s1

Standard InChI Key:  GPESDGHSVYDKPO-AFUUWIHMSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1093.22

Molecular Weight (Monoisotopic): 1092.4474

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. Abdu-Allah HHM,Wu SC,Lin CH,Tseng YY.  (2020)  Design, synthesis and molecular docking study of α-triazolylsialosides as non-hydrolyzable and potent CD22 ligands.,  208  [PMID:32942185] [10.1016/j.ejmech.2020.112707]

Source

Source(1):

• Scientific Literature