| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273865
Max Phase: Preclinical
Molecular Formula: C23H20N4O2S
Molecular Weight: 416.51
Associated Items:
Representations
Canonical SMILES: CSc1ccc2nc(-c3ccc4c(c3)COC4)c(CNC(=O)c3ccccc3)n2n1
Standard InChI: InChI=1S/C23H20N4O2S/c1-30-21-10-9-20-25-22(16-7-8-17-13-29-14-18(17)11-16)19(27(20)26-21)12-24-23(28)15-5-3-2-4-6-15/h2-11H,12-14H2,1H3,(H,24,28)
Standard InChI Key: CBYOHOZEDFWJCD-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 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: 416.51 | Molecular Weight (Monoisotopic): 416.1307 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.03 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.58 |
References
| 1. Garrido A, Vera G, Delaye PO, Enguehard-Gueiffier C.. (2021) Imidazo[1,2-b]pyridazine as privileged scaffold in medicinal chemistry: An extensive review., 226 [PMID:34607244] [10.1016/j.ejmech.2021.113867] |
Source
Source(1):