ID: ALA2313336

Max Phase: Preclinical

Molecular Formula: C35H42N4O12

Molecular Weight: 710.74

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]1NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C35H42N4O12/c36-39-37-16-7-17-46-34-27(38-33(45)22-8-3-1-4-9-22)29(43)31(26(19-41)50-34)51-35-30(44)32(28(42)25(18-40)49-35)47-20-21-12-14-24(15-13-21)48-23-10-5-2-6-11-23/h1-6,8-15,25-32,34-35,40-44H,7,16-20H2,(H,38,45)/t25-,26-,27-,28+,29-,30-,31-,32+,34-,35+/m1/s1

Standard InChI Key:  DMKMBVXEHQBTGT-OKBDKMGCSA-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: 710.74

Molecular Weight (Monoisotopic): 710.2799

AlogP: 1.78

#Rotatable Bonds: 16

Polar Surface Area: 234.39

Molecular Species: ACID

HBA: 13

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.20

CX Basic pKa:

CX LogP: 1.56

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.05

Np Likeness Score: 0.65

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