ID: ALA2313626

Max Phase: Preclinical

Molecular Formula: C28H32N6O10S

Molecular Weight: 644.66

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(-c4cccc(O)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(O)c3)nn2)[C@H]1O

Standard InChI:  InChI=1S/C28H32N6O10S/c35-11-19-23(39)21(33-9-17(29-31-33)13-3-1-5-15(37)7-13)25(41)27(43-19)45-28-26(42)22(24(40)20(12-36)44-28)34-10-18(30-32-34)14-4-2-6-16(38)8-14/h1-10,19-28,35-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

Standard InChI Key:  ANXXDICEZCGHTO-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: 644.66

Molecular Weight (Monoisotopic): 644.1901

AlogP: -0.99

#Rotatable Bonds: 8

Polar Surface Area: 241.72

Molecular Species: NEUTRAL

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.22

CX Basic pKa: 0.05

CX LogP: 0.16

CX LogD: 0.15

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 0.06

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