ID: ALA2313334

Max Phase: Preclinical

Molecular Formula: C36H41N7O11

Molecular Weight: 747.76

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](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C36H41N7O11/c37-41-38-16-7-17-50-35-28(39-34(49)22-8-3-1-4-9-22)31(47)33(27(20-45)53-35)54-36-32(48)29(30(46)26(19-44)52-36)43-18-25(40-42-43)21-12-14-24(15-13-21)51-23-10-5-2-6-11-23/h1-6,8-15,18,26-33,35-36,44-48H,7,16-17,19-20H2,(H,39,49)/t26-,27-,28-,29+,30+,31-,32-,33-,35-,36+/m1/s1

Standard InChI Key:  CMMAHYMRBBHCBK-MZTZKZOHSA-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: 747.76

Molecular Weight (Monoisotopic): 747.2864

AlogP: 1.70

#Rotatable Bonds: 15

Polar Surface Area: 255.87

Molecular Species: ACID

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.56

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.65

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: 0.18

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