ID: ALA2252060
Chembl Id: CHEMBL2252060
PubChem CID: 76311919
Max Phase: Preclinical
Molecular Formula: C18H13BrO2
Molecular Weight: 341.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1O/C(=C/c2ccccc2)C=C1Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C18H13BrO2/c19-16-8-6-14(7-9-16)10-15-12-17(21-18(15)20)11-13-4-2-1-3-5-13/h1-9,11-12H,10H2/b17-11+
Standard InChI Key: MLTWCLJCAKBPDU-GZTJUZNOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.20 | Molecular Weight (Monoisotopic): 340.0099 | AlogP: 4.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 0.54 |
| 1. Barbosa LC, Rocha ME, Teixeira RR, Maltha CR, Forlani G.. (2007) Synthesis of 3-(4-Bromobenzyl)-5-(aryl methylene)-5H-furan-2-ones and their activity as inhibitors of the photosynthetic electron transport chain., 55 (21): [PMID:17927149] [10.1021/jf072120x] |
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