ID: ALA3311524

Max Phase: Preclinical

Molecular Formula: C23H25NO9S

Molecular Weight: 491.52

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]1O

Standard InChI:  InChI=1S/C23H25NO9S/c1-30-23-20(27)21(19(26)18(12-25)33-23)31-13-15-11-14-7-5-6-10-17(14)32-22(15)24-34(28,29)16-8-3-2-4-9-16/h2-11,18-21,23,25-27H,12-13H2,1H3/b24-22-/t18-,19+,20-,21+,23+/m1/s1

Standard InChI Key:  PFHWOJRXBZTSAO-RYCFRMNSSA-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: 491.52

Molecular Weight (Monoisotopic): 491.1250

AlogP: 0.69

#Rotatable Bonds: 7

Polar Surface Area: 148.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: 0.39

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