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ID: ALA502159
Max Phase: Preclinical
Molecular Formula: C23H19NO2
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1
Standard InChI: InChI=1S/C23H19NO2/c1-15-7-9-20-18(11-15)23(26)14-21(24-20)19-13-17(8-10-22(19)25)12-16-5-3-2-4-6-16/h2-11,13-14,25H,12H2,1H3,(H,24,26)
Standard InChI Key: ZTLOBJCILUZKRV-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
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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: 341.41 | Molecular Weight (Monoisotopic): 341.1416 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| 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: 8.91 | CX Basic pKa: 0.65 | CX LogP: 5.55 | CX LogD: 5.54 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: 0.10 |
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):