| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457868
Max Phase: Preclinical
Molecular Formula: C16H12BrN3O3
Molecular Weight: 374.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)O)c(/N=N/c3ccc(Br)cc3)c2c1
Standard InChI: InChI=1S/C16H12BrN3O3/c1-23-11-6-7-13-12(8-11)14(15(18-13)16(21)22)20-19-10-4-2-9(17)3-5-10/h2-8,18H,1H3,(H,21,22)/b20-19+
Standard InChI Key: BJOPUPOIDDQQHW-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: 374.19 | Molecular Weight (Monoisotopic): 373.0062 | AlogP: 5.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.04 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 1.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.62 |
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):