ID: ALA1253737

Max Phase: Preclinical

Molecular Formula: C9H15N3O4S

Molecular Weight: 261.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2ccnn2)[C@H]1O

Standard InChI:  InChI=1S/C9H15N3O4S/c1-17-9-8(15)6(12-3-2-10-11-12)7(14)5(4-13)16-9/h2-3,5-9,13-15H,4H2,1H3/t5-,6+,7+,8-,9+/m1/s1

Standard InChI Key:  KLLPVCKVZQDQTB-NXRLNHOXSA-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: 261.30

Molecular Weight (Monoisotopic): 261.0783

AlogP: -1.38

#Rotatable Bonds: 3

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: 12.84

CX Basic pKa: 0.64

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: 0.22

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