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ID: ALA23698
Max Phase: Preclinical
Molecular Formula: C27H29NO2
Molecular Weight: 399.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
Standard InChI: InChI=1S/C27H29NO2/c1-28(2)17-18-30-24-15-16-26-22(19-24)9-6-10-25(20-7-4-3-5-8-20)27(26)21-11-13-23(29)14-12-21/h3-5,7-8,11-16,19,29H,6,9-10,17-18H2,1-2H3
Standard InChI Key: XILXHFIVXUTXFG-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen receptor 3070 Activities
MCF7 126967 Activities
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Estrogen receptor alpha 17718 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: 399.53 | Molecular Weight (Monoisotopic): 399.2198 | AlogP: 5.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 8.67 | CX LogP: 5.74 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.03 |
References
| 1. McCague R, Leclercq G, Jordan VC.. (1988) Nonisomerizable analogues of (Z)- and (E)-4-hydroxytamoxifen. Synthesis and endocrinological properties of substituted diphenylbenzocycloheptenes., 31 (7): [PMID:3385723] [10.1021/jm00402a005] |
| 2. McCague R, Leclercq G, Jordan VC.. (1988) Nonisomerizable analogues of (Z)- and (E)-4-hydroxytamoxifen. Synthesis and endocrinological properties of substituted diphenylbenzocycloheptenes., 31 (7): [PMID:3385723] [10.1021/jm00402a005] |
| 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):