ID: ALA1253739

Max Phase: Preclinical

Molecular Formula: C10H17N3O5S

Molecular Weight: 291.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(CO)nn2)[C@H]1O

Standard InChI:  InChI=1S/C10H17N3O5S/c1-19-10-9(17)7(8(16)6(4-15)18-10)13-2-5(3-14)11-12-13/h2,6-10,14-17H,3-4H2,1H3/t6-,7+,8+,9-,10+/m1/s1

Standard InChI Key:  AIZRSOYKITVVDE-KBDSZGMXSA-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: 291.33

Molecular Weight (Monoisotopic): 291.0889

AlogP: -1.89

#Rotatable Bonds: 4

Polar Surface Area: 120.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.80

CX Basic pKa:

CX LogP: -1.73

CX LogD: -1.73

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: 0.06

References

1. Salameh BA, Cumpstey I, Sundin A, Leffler H, Nilsson UJ..  (2010)  1H-1,2,3-triazol-1-yl thiodigalactoside derivatives as high affinity galectin-3 inhibitors.,  18  (14): [PMID:20538469] [10.1016/j.bmc.2010.05.040]

Source

Source(1):

• Scientific Literature