ID: ALA2206411
Chembl Id: CHEMBL2206411
PubChem CID: 9835201
Max Phase: Preclinical
Molecular Formula: C15H9FO4
Molecular Weight: 272.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(-c2ccc(F)cc2)oc2c(O)c(O)ccc12
Standard InChI: InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,17,19H
Standard InChI Key: LVXWGFKDZBHFHQ-UHFFFAOYSA-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: 272.23 | Molecular Weight (Monoisotopic): 272.0485 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.73 | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: 0.56 |
| 1. Liu X, Chan CB, Qi Q, Xiao G, Luo HR, He X, Ye K.. (2012) Optimization of a small tropomyosin-related kinase B (TrkB) agonist 7,8-dihydroxyflavone active in mouse models of depression., 55 (19): [PMID:22984948] [10.1021/jm301099x] |
| 2. Ravishankar D, Corona G, Hogan SM, Spencer JPE, Greco F, Osborn HMI.. (2016) Thioflavones as novel neuroprotective agents., 24 (21): [PMID:27663547] [10.1016/j.bmc.2016.09.006] |
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