ID: ALA3335592
Chembl Id: CHEMBL3335592
PubChem CID: 78210299
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1O)c1cc(O)ccc1O
Standard InChI: InChI=1S/C15H12O5/c16-10-4-6-14(19)12(7-10)13(18)5-2-9-1-3-11(17)8-15(9)20/h1-8,16-17,19-20H/b5-2+
Standard InChI Key: NSGNPNKKTAPFEM-GORDUTHDSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.61 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: 0.75 |
| 1. Balsera B, Mulet J, Fernández-Carvajal A, de la Torre-Martínez R, Ferrer-Montiel A, Hernández-Jiménez JG, Estévez-Herrera J, Borges R, Freitas AE, López MG, García-López MT, González-Muñiz R, Pérez de Vega MJ, Valor LM, Svobodová L, Sala S, Sala F, Criado M.. (2014) Chalcones as positive allosteric modulators of α7 nicotinic acetylcholine receptors: a new target for a privileged structure., 86 [PMID:25232969] [10.1016/j.ejmech.2014.09.039] |
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