| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4535634
Max Phase: Preclinical
Molecular Formula: C17H14O3
Molecular Weight: 266.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cccc(O)c2)CCc2c(O)cccc21
Standard InChI: InChI=1S/C17H14O3/c18-13-4-1-3-11(10-13)9-12-7-8-14-15(17(12)20)5-2-6-16(14)19/h1-6,9-10,18-19H,7-8H2/b12-9+
Standard InChI Key: QUVXBPVTGLXVTR-FMIVXFBMSA-N
Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
Adora2a Adenosine A2a receptor (3360 Activities)
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RAW264.7 (28094 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Adra2a Alpha-2a adrenergic receptor (204 Activities)
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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 |
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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: 266.30 | Molecular Weight (Monoisotopic): 266.0943 | AlogP: 3.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 0.47 |
References
| 1. Janse van Rensburg HD, Legoabe LJ, Terre'Blanche G, Van der Walt MM.. (2019) Methoxy substituted 2-benzylidene-1-indanone derivatives as A1 and/or A2A AR antagonists for the potential treatment of neurological conditions., 10 (2): [PMID:30881617] [10.1039/C8MD00540K] |
| 2. Kunwar S, Min Lee S, Man Kadayat T, Shrestha A, Park PH, Lee ES.. (2022) Potent inhibitory activity of hydroxylated 2-benzylidene-3,4-dihydronaphthalen-1(2H)-ones on LPS-stimulated reactive oxygen species production in RAW 264.7 macrophages., 73 [PMID:35932905] [10.1016/j.bmcl.2022.128921] |
| 3. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y.. (2022) Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton., 227 [PMID:34743062] [10.1016/j.ejmech.2021.113964] |
Source
Source(1):