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ID: ALA74189
Max Phase: Preclinical
Molecular Formula: C18H20O3S
Molecular Weight: 316.42
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3,4,5-TriM-4'-MTS
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc(/C=C/c2ccc(SC)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
Standard InChI Key: MBPCWAWSQVINQF-AATRIKPKSA-N
Associated Targets(Human)
A549 (127892 Activities)
MCF7 (126967 Activities)
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HT-29 (80576 Activities)
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SK-MEL-5 (47095 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)
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MCF-12A (112 Activities)
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HaCaT (4069 Activities)
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A-431 (6446 Activities)
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Associated Targets(non-human)
Bos taurus (956 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: 316.42 | Molecular Weight (Monoisotopic): 316.1133 | AlogP: 4.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.15 |
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. Mikstacka R, Rimando AM, Dutkiewicz Z, Stefański T, Sobiak S.. (2012) Design, synthesis and evaluation of the inhibitory selectivity of novel trans-resveratrol analogues on human recombinant CYP1A1, CYP1A2 and CYP1B1., 20 (17): [PMID:22863525] [10.1016/j.bmc.2012.07.012] |
| 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(1):