| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194736
Max Phase: Preclinical
Molecular Formula: C24H15BrFN3O6
Molecular Weight: 540.30
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C24H15BrFN3O6/c25-16-4-9-21(35-13-14-2-1-3-19(10-14)29(33)34)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-7-5-17(26)6-8-18/h1-12H,13H2,(H,27,30,32)/b20-12+
Standard InChI Key: XAJKKLAQQSQQGN-UDWIEESQSA-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: | 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: 540.30 | Molecular Weight (Monoisotopic): 539.0128 | AlogP: 4.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.76 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: -1.78 |
References
| 1. Slayden AV, Dyer CL, Ma D, Li W, Bukiya AN, Parrill AL, Dopico AM.. (2022) Discovery of agonist-antagonist pairs for the modulation of Ca [2]+ and voltage-gated K+ channels of large conductance that contain beta1 subunits., 68 [PMID:35716586] [10.1016/j.bmc.2022.116876] |
Source
Source(1):