ID: ALA5172000
Chembl Id: CHEMBL5172000
PubChem CID: 168270657
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Associated Items:
Canonical SMILES: CCOC(=O)Nc1ccc2[nH]c(-c3ccc(OC)cc3)cc2c1
Standard InChI: InChI=1S/C18H18N2O3/c1-3-23-18(21)19-14-6-9-16-13(10-14)11-17(20-16)12-4-7-15(22-2)8-5-12/h4-11,20H,3H2,1-2H3,(H,19,21)
Standard InChI Key: JCDSCEOIUDLLDC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.94 | CX Basic pKa: ┄ | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.15 |
| 1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P.. (2022) Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype., 71 [PMID:35671848] [10.1016/j.bmcl.2022.128841] |
Source(1):
