| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797424
Max Phase: Preclinical
Molecular Formula: C17H23NO7
Molecular Weight: 353.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H]([C@H](O)CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C17H23NO7/c1-24-17-15(23)13(21)14(22)16(25-17)11(19)9-18-12(20)8-7-10-5-3-2-4-6-10/h2-8,11,13-17,19,21-23H,9H2,1H3,(H,18,20)/b8-7+/t11-,13+,14+,15+,16-,17+/m1/s1
Standard InChI Key: FHBAGZNHVWWYFA-VMPWKXKRSA-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: 353.37 | Molecular Weight (Monoisotopic): 353.1475 | AlogP: -1.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: -0.85 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: 1.20 |
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):