| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4438917
Max Phase: Preclinical
Molecular Formula: C17H15N3O4
Molecular Weight: 325.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccc(OC)cc23)cc1
Standard InChI: InChI=1S/C17H15N3O4/c1-23-11-5-3-10(4-6-11)19-20-15-13-9-12(24-2)7-8-14(13)18-16(15)17(21)22/h3-9,18H,1-2H3,(H,21,22)/b20-19+
Standard InChI Key: YMRJZEKBUMXRDX-FMQUCBEESA-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: 325.32 | Molecular Weight (Monoisotopic): 325.1063 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.27 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.27 | CX Basic pKa: 0.24 | CX LogP: 3.74 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.45 |
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):