ID: ALA3907319
Chembl Id: CHEMBL3907319
PubChem CID: 137303064
Max Phase: Preclinical
Molecular Formula: C15H9BrO3S
Molecular Weight: 349.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2c(=S)cc(-c3ccc(Br)cc3)oc2c1O
Standard InChI: InChI=1S/C15H9BrO3S/c16-9-3-1-8(2-4-9)12-7-13(20)10-5-6-11(17)14(18)15(10)19-12/h1-7,17-18H
Standard InChI Key: FWOXOZMWVNBQGF-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: 349.21 | Molecular Weight (Monoisotopic): 347.9456 | AlogP: 5.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.04 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: 0.46 |
| 1. 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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