| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA525920
Max Phase: Preclinical
Molecular Formula: C16H10Br2F3NO2S
Molecular Weight: 497.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(Br)cc1C1Sc2ccc(C(F)(F)F)cc2NC1=O
Standard InChI: InChI=1S/C16H10Br2F3NO2S/c1-24-13-9(5-8(17)6-10(13)18)14-15(23)22-11-4-7(16(19,20)21)2-3-12(11)25-14/h2-6,14H,1H3,(H,22,23)
Standard InChI Key: YHHOHGTZOHIWTR-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: 497.13 | Molecular Weight (Monoisotopic): 494.8751 | AlogP: 6.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.26 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.86 |
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):