| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA526824
Max Phase: Preclinical
Molecular Formula: C16H14F3NOS
Molecular Weight: 325.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1CNc2cc(C(F)(F)F)ccc2S1
Standard InChI: InChI=1S/C16H14F3NOS/c1-21-13-5-3-2-4-11(13)15-9-20-12-8-10(16(17,18)19)6-7-14(12)22-15/h2-8,15,20H,9H2,1H3
Standard InChI Key: HXHXUZKALDMLGO-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: 325.36 | Molecular Weight (Monoisotopic): 325.0748 | AlogP: 4.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.88 |
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):