| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456061
Max Phase: Preclinical
Molecular Formula: C17H12ClF3N4O2
Molecular Weight: 396.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(Cl)ccc1O)c1cn(Cc2ccccc2C(F)(F)F)nn1
Standard InChI: InChI=1S/C17H12ClF3N4O2/c18-11-5-6-15(26)13(7-11)22-16(27)14-9-25(24-23-14)8-10-3-1-2-4-12(10)17(19,20)21/h1-7,9,26H,8H2,(H,22,27)
Standard InChI Key: JAMITVXTIBLGDG-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: 396.76 | Molecular Weight (Monoisotopic): 396.0601 | AlogP: 3.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -2.19 |
References
| 1. Calderone V, Fiamingo FL, Amato G, Giorgi I, Livi O, Martelli A, Martinotti E.. (2008) 1,2,3-Triazol-carboxanilides and 1,2,3-triazol-(N-benzyl)-carboxamides as BK-potassium channel activators. XII., 43 (11): [PMID:18400336] [10.1016/j.ejmech.2008.02.032] |
Source
Source(1):