| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4451960
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2ccccc2c1/N=N/c1ccc(OC)cc1
Standard InChI: InChI=1S/C18H17N3O3/c1-3-24-18(22)17-16(14-6-4-5-7-15(14)19-17)21-20-12-8-10-13(23-2)11-9-12/h4-11,19H,3H2,1-2H3/b21-20+
Standard InChI Key: WPHSNQHTARQWRT-QZQOTICOSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3 29 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 0.26 | CX LogP: 4.60 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -0.69 |
References
| 1. Iorio MT, Rehman S, Bampali K, Stoeger B, Schnürch M, Ernst M, Mihovilovic MD.. (2019) Variations on a scaffold - Novel GABAA receptor modulators., 180 [PMID:31325782] [10.1016/j.ejmech.2019.07.008] |
Source
Source(1):