| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184955
Max Phase: Preclinical
Molecular Formula: C23H21N7O2S
Molecular Weight: 459.54
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1
Standard InChI: InChI=1S/C23H21N7O2S/c1-14-18(15(2)27-26-14)11-12-21-25-22-19-5-3-4-6-20(19)24-23(29(22)28-21)33-13-16-7-9-17(10-8-16)30(31)32/h3-10H,11-13H2,1-2H3,(H,26,27)
Standard InChI Key: IMTWETYZYFHSJM-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: | 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: 459.54 | Molecular Weight (Monoisotopic): 459.1477 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.90 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 5.81 | CX LogD: 5.80 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -2.13 |
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):