ID: ALA2313338

Max Phase: Preclinical

Molecular Formula: C40H40N6O10S

Molecular Weight: 796.86

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(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O

Standard InChI:  InChI=1S/C40H40N6O10S/c47-21-31-35(49)33(45-19-29(41-43-45)23-11-15-27(16-12-23)53-25-7-3-1-4-8-25)37(51)39(55-31)57-40-38(52)34(36(50)32(22-48)56-40)46-20-30(42-44-46)24-13-17-28(18-14-24)54-26-9-5-2-6-10-26/h1-20,31-40,47-52H,21-22H2/t31-,32-,33+,34+,35+,36+,37-,38-,39+,40+/m1/s1

Standard InChI Key:  ALXHMOBVFGATLU-YXBMSDDCSA-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: 796.86

Molecular Weight (Monoisotopic): 796.2527

AlogP: 3.18

#Rotatable Bonds: 12

Polar Surface Area: 219.72

Molecular Species: NEUTRAL

HBA: 17

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.52

CX Basic pKa: 0.06

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 6

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.13

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