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ID: ALA74191
Max Phase: Preclinical
Molecular Formula: C18H20O3
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(C)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H20O3/c1-13-5-7-14(8-6-13)9-10-15-11-16(19-2)18(21-4)17(12-15)20-3/h5-12H,1-4H3/b10-9+
Standard InChI Key: YSJFPRSDNPCGBF-MDZDMXLPSA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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ACHN 49357 Activities
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UO-31 46270 Activities
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OVCAR-8 47708 Activities
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MDA-MB-231 73002 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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LXFL 529 14112 Activities
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DMS-114 15429 Activities
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786-0 47912 Activities
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CCRF-CEM 65223 Activities
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Associated Targets(non-human)
Bos taurus 956 Activities
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L1210 27553 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: 284.36 | Molecular Weight (Monoisotopic): 284.1412 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 0.09 |
References
| 1. Cushman M, Nagarathnam D, Gopal D, He HM, Lin CM, Hamel E.. (1992) Synthesis and evaluation of analogues of (Z)-1-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethene as potential cytotoxic and antimitotic agents., 35 (12): [PMID:1613753] [10.1021/jm00090a021] |
| 2. PubChem BioAssay data set, |
| 3. Ahmadi R, Ebrahimzadeh MA.. (2020) Resveratrol - A comprehensive review of recent advances in anticancer drug design and development., 200 [PMID:32485531] [10.1016/j.ejmech.2020.112356] |
Source
Source(2):