ID: ALA1254520

Max Phase: Preclinical

Molecular Formula: C11H17N3O6S

Molecular Weight: 319.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)nn1

Standard InChI:  InChI=1S/C11H17N3O6S/c1-19-10(18)5-3-14(13-12-5)7-8(16)6(4-15)20-11(21-2)9(7)17/h3,6-9,11,15-17H,4H2,1-2H3/t6-,7+,8+,9-,11+/m1/s1

Standard InChI Key:  BXGNCMNGDGUSTO-YBEMZLNNSA-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: 319.34

Molecular Weight (Monoisotopic): 319.0838

AlogP: -1.59

#Rotatable Bonds: 4

Polar Surface Area: 126.93

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa:

CX LogP: -0.85

CX LogD: -0.85

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -0.17

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