ID: ALA4780037

Max Phase: Preclinical

Molecular Formula: C32H35N2NaO11

Molecular Weight: 624.64

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@H](O)[C@H]1NC(=O)CO.[Na+]

Standard InChI:  InChI=1S/C32H36N2O11.Na/c35-17-27(40)34-28-24(37)15-32(31(42)43,44-18-20-4-2-1-3-5-20)45-30(28)29(41)25(38)16-33-26(39)14-19-6-8-21(9-7-19)22-10-12-23(36)13-11-22;/h1-13,24-25,28-30,35-38,41H,14-18H2,(H,33,39)(H,34,40)(H,42,43);/q;+1/p-1/t24-,25+,28+,29+,30+,32+;/m0./s1

Standard InChI Key:  BRWKDZYDGXKLQA-ZJKDNQKCSA-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: 624.64

Molecular Weight (Monoisotopic): 624.2319

AlogP: 0.06

#Rotatable Bonds: 13

Polar Surface Area: 215.11

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.06

CX Basic pKa:

CX LogP: 0.88

CX LogD: -2.59

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: 0.48

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