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ID: ALA37775
Max Phase: Preclinical
Molecular Formula: C22H20O3
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C22H20O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,23-25H,2H2,1H3
Standard InChI Key: CUXRGANZEHBODX-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen receptor alpha 17718 Activities
Estrogen receptor 3070 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Estrogen receptor 627 Activities
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Estrogen receptor alpha 180 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: 332.40 | Molecular Weight (Monoisotopic): 332.1412 | AlogP: 5.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.39 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.54 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: 0.26 |
References
| 1. Lubczyk V, Bachmann H, Gust R.. (2003) Antiestrogenically active 1,1,2-tris(4-hydroxyphenyl)alkenes without basic side chain: synthesis and biological activity., 46 (8): [PMID:12672249] [10.1021/jm0210562] |
| 2. Maximov PY, Myers CB, Curpan RF, Lewis-Wambi JS, Jordan VC.. (2010) Structure-function relationships of estrogenic triphenylethylenes related to endoxifen and 4-hydroxytamoxifen., 53 (8): [PMID:20334368] [10.1021/jm901907u] |
| 3. Maximov PY, Fernandes DJ, McDaniel RE, Myers CB, Curpan RF, Jordan VC.. (2014) Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells., 57 (11): [PMID:24805199] [10.1021/jm500569h] |
Source
Source(1):