| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498516
Max Phase: Preclinical
Molecular Formula: C17H13BrF3NO2S
Molecular Weight: 432.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1C1Sc2ccc(C(F)(F)F)cc2N(C)C1=O
Standard InChI: InChI=1S/C17H13BrF3NO2S/c1-22-12-7-9(17(19,20)21)3-6-14(12)25-15(16(22)23)11-8-10(18)4-5-13(11)24-2/h3-8,15H,1-2H3
Standard InChI Key: LJVSNRFQDYECPE-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: 432.26 | Molecular Weight (Monoisotopic): 430.9802 | AlogP: 5.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.06 |
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):