| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218046
Max Phase: Preclinical
Molecular Formula: C19H21N5O8S
Molecular Weight: 479.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccccn1)c1ccc(-n2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
Standard InChI: InChI=1S/C19H21N5O8S/c25-10-13-16(26)17(27)18(28)19(31-13)32-15-9-24(23-21-15)11-4-6-12(7-5-11)33(29,30)22-14-3-1-2-8-20-14/h1-9,13,16-19,25-28H,10H2,(H,20,22)/t13-,16+,17+,18-,19+/m1/s1
Standard InChI Key: UTTABQYWHBRNDD-DTBDJWGBSA-N
Associated Targets(non-human)
TCTS-154 Trans-sialidase (45 Activities)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 479.47 | Molecular Weight (Monoisotopic): 479.1111 | AlogP: -1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 189.15 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.13 | CX Basic pKa: 0.47 | CX LogP: -0.43 | CX LogD: -1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.49 |
References
| 1. Marchiori MF, Riul TB, Oliveira Bortot L, Andrade P, Junqueira GG, Foca G, Doti N, Ruvo M, Dias-Baruffi M, Carvalho I, Campo VL.. (2017) Binding of triazole-linked galactosyl arylsulfonamides to galectin-3 affects Trypanosoma cruzi cell invasion., 25 (21): [PMID:29032929] [10.1016/j.bmc.2017.09.042] |
Source
Source(1):