| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4469666
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O3
Molecular Weight: 357.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1[nH]c2ccc(Cl)cc2c1/N=N/c1ccc(OC)cc1
Standard InChI: InChI=1S/C18H16ClN3O3/c1-3-25-18(23)17-16(14-10-11(19)4-9-15(14)20-17)22-21-12-5-7-13(24-2)8-6-12/h4-10,20H,3H2,1-2H3/b22-21+
Standard InChI Key: ILXTUEXYSOOQDD-QURGRASLSA-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: 357.80 | Molecular Weight (Monoisotopic): 357.0880 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 0.22 | CX LogP: 5.20 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.96 |
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):