| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212152
Max Phase: Preclinical
Molecular Formula: C24H20N6O2S
Molecular Weight: 456.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
Standard InChI: InChI=1S/C24H20N6O2S/c25-33(31,32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18/h1-13,15-16H,14H2,(H2,25,31,32)(H,27,28,29)
Standard InChI Key: GLVPFJMPVUSGTP-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated potassium channel subunit Kv1.5 1353 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: 456.53 | Molecular Weight (Monoisotopic): 456.1368 | AlogP: 3.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 0.98 | CX LogP: 4.29 | CX LogD: 4.28 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -1.32 |
References
| 1. Ott GR, Favor DA.. (2017) Pyrrolo[2,1-f][1,2,4]triazines: From C-nucleosides to kinases and back again, the remarkable journey of a versatile nitrogen heterocycle., 27 (18): [PMID:28801135] [10.1016/j.bmcl.2017.07.073] |
Source
Source(1):