ID: ALA3311525

Max Phase: Preclinical

Molecular Formula: C25H27NO10S

Molecular Weight: 533.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cc3ccccc3o/c2=N\S(=O)(=O)c2ccccc2)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C25H27NO10S/c1-15(28)34-23-22(21(29)20(13-27)36-25(23)32-2)33-14-17-12-16-8-6-7-11-19(16)35-24(17)26-37(30,31)18-9-4-3-5-10-18/h3-12,20-23,25,27,29H,13-14H2,1-2H3/b26-24-/t20-,21+,22+,23-,25+/m1/s1

Standard InChI Key:  WNAPUKMLSAUOIJ-DOUVXQEGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 533.56

Molecular Weight (Monoisotopic): 533.1356

AlogP: 1.26

#Rotatable Bonds: 8

Polar Surface Area: 154.09

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.03

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: 0.56

References

1. Rajput VK, Leffler H, Nilsson UJ, Mukhopadhyay B..  (2014)  Synthesis and evaluation of iminocoumaryl and coumaryl derivatized glycosides as galectin antagonists.,  24  (15): [PMID:24973029] [10.1016/j.bmcl.2014.05.063]

Source

Source(1):

• Scientific Literature