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ID: ALA3286745
Max Phase: Preclinical
Molecular Formula: C20H18O3
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Cc2ccc(O)c(Cc3ccc(O)cc3)c2)cc1
Standard InChI: InChI=1S/C20H18O3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13,21-23H,11-12H2
Standard InChI Key: YQOVRUAPWCGSLC-UHFFFAOYSA-N
Associated Targets(Human)
HSF1 Tchem Heat shock factor protein 1 (378 Activities)
NCI-H460 (60772 Activities)
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MTNR1A Tclin Melatonin receptor 1A (2519 Activities)
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MTNR1B Tclin Melatonin receptor 1B (2168 Activities)
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Associated Targets(non-human)
Hsf1 Heat shock factor protein 1 (5445 Activities)
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Molecule Features
| Natural Product: Yes | 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: 306.36 | Molecular Weight (Monoisotopic): 306.1256 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.24 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 0.52 |
References
| 1. Yoon T, Kang GY, Han AR, Seo EK, Lee YS.. (2014) 2,4-Bis(4-hydroxybenzyl)phenol inhibits heat shock transcription factor 1 and sensitizes lung cancer cells to conventional anticancer modalities., 77 (5): [PMID:24746225] [10.1021/np4009333] |
| 2. Chen SY, Geng CA, Ma YB, Huang XY, Yang XT, Su LH, He XF, Li TZ, Deng ZT, Gao Z, Zhang XM, Chen JJ.. (2019) Polybenzyls from Gastrodia elata, their agonistic effects on melatonin receptors and structure-activity relationships., 27 (15): [PMID:31204226] [10.1016/j.bmc.2019.06.008] |
Source
Source(1):