ID: ALA2313337

Max Phase: Preclinical

Molecular Formula: C36H40N4O13

Molecular Weight: 736.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C36H40N4O13/c37-39-38-15-6-16-48-35-27(40-33(46)23-9-4-5-10-24(23)34(40)47)29(44)31(26(18-42)52-35)53-36-30(45)32(28(43)25(17-41)51-36)49-19-20-11-13-22(14-12-20)50-21-7-2-1-3-8-21/h1-5,7-14,25-32,35-36,41-45H,6,15-19H2/t25-,26-,27-,28+,29-,30-,31-,32+,35-,36+/m1/s1

Standard InChI Key:  WMKQBCBZKSFTKY-IUKAKSITSA-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: 736.73

Molecular Weight (Monoisotopic): 736.2592

AlogP: 1.65

#Rotatable Bonds: 15

Polar Surface Area: 242.67

Molecular Species: ACID

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.20

CX Basic pKa:

CX LogP: 1.43

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: 0.74

References

1. van Hattum H, Branderhorst HM, Moret EE, Nilsson UJ, Leffler H, Pieters RJ..  (2013)  Tuning the preference of thiodigalactoside- and lactosamine-based ligands to galectin-3 over galectin-1.,  56  (3): [PMID:23281927] [10.1021/jm301677r]

Source

Source(1):

• Scientific Literature