ID: ALA1253738

Max Phase: Preclinical

Molecular Formula: C12H21N3O4S

Molecular Weight: 303.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1

Standard InChI:  InChI=1S/C12H21N3O4S/c1-3-4-7-5-15(14-13-7)9-10(17)8(6-16)19-12(20-2)11(9)18/h5,8-12,16-18H,3-4,6H2,1-2H3/t8-,9+,10+,11-,12+/m1/s1

Standard InChI Key:  BPLPAEXIUKSCIA-IIRVCBMXSA-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: 303.38

Molecular Weight (Monoisotopic): 303.1253

AlogP: -0.43

#Rotatable Bonds: 5

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa: 0.43

CX LogP: 0.24

CX LogD: 0.24

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.10

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