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ID: ALA452728
Max Phase: Preclinical
Molecular Formula: C16H12BrNO2
Molecular Weight: 330.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(-c3cc(Br)ccc3O)cc(=O)c2c1
Standard InChI: InChI=1S/C16H12BrNO2/c1-9-2-4-13-11(6-9)16(20)8-14(18-13)12-7-10(17)3-5-15(12)19/h2-8,19H,1H3,(H,18,20)
Standard InChI Key: NYRFXWGBTPDDKD-UHFFFAOYSA-N
Associated Targets(non-human)
GABA A receptor alpha-5/beta-3/gamma-2 149 Activities
GABA receptor alpha-3 subunit 33 Activities
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GABA A receptor alpha-2/beta-2/gamma-2 65 Activities
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GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.18 | Molecular Weight (Monoisotopic): 329.0051 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 0.42 | CX LogP: 4.23 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.71 | Np Likeness Score: -0.06 |
References
| 1. Nilsson J, Nielsen EØ, Liljefors T, Nielsen M, Sterner O.. (2008) Azaflavones compared to flavones as ligands to the benzodiazepine binding site of brain GABA(A) receptors., 18 (21): [PMID:18851913] [10.1016/j.bmcl.2008.09.092] |
Source
Source(1):