| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800280
Max Phase: Preclinical
Molecular Formula: C7H13BrO5
Molecular Weight: 257.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1O[C@H](CBr)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C7H13BrO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
Standard InChI Key: PVACZFVRYLENKH-VEIUFWFVSA-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: 257.08 | Molecular Weight (Monoisotopic): 255.9946 | AlogP: -1.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.54 | Np Likeness Score: 2.05 |
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):