| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592761
Max Phase: Preclinical
Molecular Formula: C16H13N3O3
Molecular Weight: 295.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C16H13N3O3/c1-22-11-8-6-10(7-9-11)18-19-14-12-4-2-3-5-13(12)17-15(14)16(20)21/h2-9,17H,1H3,(H,20,21)/b19-18+
Standard InChI Key: QWLJYWGPNGDFPA-VHEBQXMUSA-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: 295.30 | Molecular Weight (Monoisotopic): 295.0957 | AlogP: 4.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.04 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: 0.26 | CX LogP: 3.90 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.48 |
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):