| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA496461
Max Phase: Preclinical
Molecular Formula: C15H9BrF3NO2S
Molecular Weight: 404.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2cc(C(F)(F)F)ccc2SC1c1cc(Br)ccc1O
Standard InChI: InChI=1S/C15H9BrF3NO2S/c16-8-2-3-11(21)9(6-8)13-14(22)20-10-5-7(15(17,18)19)1-4-12(10)23-13/h1-6,13,21H,(H,20,22)
Standard InChI Key: QGXBZTILQIMNDJ-UHFFFAOYSA-N
Associated Targets(non-human)
Calcium-activated potassium channel subunit alpha-1 119 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: 404.21 | Molecular Weight (Monoisotopic): 402.9489 | AlogP: 4.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.71 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.90 |
References
| 1. Calderone V, Spogli R, Martelli A, Manfroni G, Testai L, Sabatini S, Tabarrini O, Cecchetti V.. (2008) Novel 1,4-benzothiazine derivatives as large conductance Ca2+-activated potassium channel openers., 51 (16): [PMID:18680269] [10.1021/jm701605f] |
Source
Source(1):