ID: ALA2313627

Max Phase: Preclinical

Molecular Formula: C28H32N6O8S

Molecular Weight: 612.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccccc3)nn2)[C@H]1O

Standard InChI:  InChI=1S/C28H32N6O8S/c35-13-19-23(37)21(33-11-17(29-31-33)15-7-3-1-4-8-15)25(39)27(41-19)43-28-26(40)22(24(38)20(14-36)42-28)34-12-18(30-32-34)16-9-5-2-6-10-16/h1-12,19-28,35-40H,13-14H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

Standard InChI Key:  KPVDZDWKPRUGKK-MQFIMZJJSA-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: 612.66

Molecular Weight (Monoisotopic): 612.2002

AlogP: -0.40

#Rotatable Bonds: 8

Polar Surface Area: 201.26

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.52

CX Basic pKa: 0.06

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.09

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