| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA498702
Max Phase: Preclinical
Molecular Formula: C17H13BrF3NO3S
Molecular Weight: 448.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1[C@@H](O)[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
Standard InChI: InChI=1S/C17H13BrF3NO3S/c1-25-12-4-3-9(18)7-10(12)14(23)15-16(24)22-11-6-8(17(19,20)21)2-5-13(11)26-15/h2-7,14-15,23H,1H3,(H,22,24)/t14-,15-/m1/s1
Standard InChI Key: PTNYHHKLZSKCGO-HUUCEWRRSA-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: 448.26 | Molecular Weight (Monoisotopic): 446.9752 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | 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):