| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800386
Max Phase: Preclinical
Molecular Formula: C15H23NO8S
Molecular Weight: 377.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H23NO8S/c1-8-3-5-9(6-4-8)25(21,22)16-7-10(17)14-12(19)11(18)13(20)15(23-2)24-14/h3-6,10-20H,7H2,1-2H3/t10-,11-,12-,13-,14+,15-/m0/s1
Standard InChI Key: ZREQAFMULOCXOV-UQGHGMQMSA-N
Associated Targets(non-human)
Lectin 32 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: 377.42 | Molecular Weight (Monoisotopic): 377.1144 | AlogP: -1.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: -1.08 | CX LogD: -1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.43 |
References
| 1. Beshr G, Sommer R, Hauck D, Siebert DCB, Hofmann A, Imberty A, Titz A. (2016) Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors, 7 (3): [10.1039/C5MD00557D] |
Source
Source(1):