| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1254014
Max Phase: Preclinical
Molecular Formula: C17H26Br2O2
Molecular Weight: 422.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC1=C(Br)/C(=C/Br)OC1=O
Standard InChI: InChI=1S/C17H26Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-16(19)15(13-18)21-17(14)20/h13H,2-12H2,1H3/b15-13-
Standard InChI Key: NNNYZZORXYLITQ-SQFISAMPSA-N
Associated Targets(non-human)
Vibrio harveyi 399 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: 422.20 | Molecular Weight (Monoisotopic): 420.0300 | AlogP: 6.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.93 | CX LogD: 6.93 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.27 | Np Likeness Score: 1.38 |
References
| 1. Steenackers HP, Levin J, Janssens JC, De Weerdt A, Balzarini J, Vanderleyden J, De Vos DE, De Keersmaecker SC.. (2010) Structure-activity relationship of brominated 3-alkyl-5-methylene-2(5H)-furanones and alkylmaleic anhydrides as inhibitors of Salmonella biofilm formation and quorum sensing regulated bioluminescence in Vibrio harveyi., 18 (14): [PMID:20580562] [10.1016/j.bmc.2010.05.055] |
Source
Source(1):