| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4243676
Max Phase: Preclinical
Molecular Formula: C24H21N3O4
Molecular Weight: 415.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12
Standard InChI: InChI=1S/C24H21N3O4/c1-30-22-17(5-4-7-19(22)28)23(29)26-13-11-24(12-14-26)21-10-9-16(15-25)27(21)18-6-2-3-8-20(18)31-24/h2-10,28H,11-14H2,1H3
Standard InChI Key: NKLIBJZDQJQOBM-UHFFFAOYSA-N
Associated Targets(non-human)
Sodium channel protein type IX alpha subunit 69 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: 415.45 | Molecular Weight (Monoisotopic): 415.1532 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.45 |
References
| 1. Grande F, Occhiuzzi MA, Ioele G, Ragno G, Garofalo A.. (2018) Benzopyrroloxazines containing a bridgehead nitrogen atom as promising scaffolds for the achievement of biologically active agents., 151 [PMID:29609119] [10.1016/j.ejmech.2018.03.061] |
Source
Source(1):