| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797336
Max Phase: Preclinical
Molecular Formula: C10H19NO7
Molecular Weight: 265.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H]([C@@H](O)CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H19NO7/c1-4(12)11-3-5(13)9-7(15)6(14)8(16)10(17-2)18-9/h5-10,13-16H,3H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9+,10-/m0/s1
Standard InChI Key: DUBZLJXKCREYNP-UCKHGQTESA-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: 265.26 | Molecular Weight (Monoisotopic): 265.1162 | AlogP: -3.06 | #Rotatable Bonds: 4 |
| 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: -3.21 | CX LogD: -3.21 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.36 | Np Likeness Score: 1.64 |
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):