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ID: ALA472469
Max Phase: Preclinical
Molecular Formula: C24H25NO2S
Molecular Weight: 391.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCOc1ccc(C2=C(c3cccs3)CCOc3ccccc32)cc1
Standard InChI: InChI=1S/C24H25NO2S/c1-25(2)14-16-26-19-11-9-18(10-12-19)24-20-6-3-4-7-22(20)27-15-13-21(24)23-8-5-17-28-23/h3-12,17H,13-16H2,1-2H3
Standard InChI Key: HQYSNGHACUNEIS-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
Estrogen receptor alpha 180 Activities
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Estrogen receptor beta 73 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: 391.54 | Molecular Weight (Monoisotopic): 391.1606 | AlogP: 5.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 5.19 | CX LogD: 3.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -0.74 |
References
| 1. Barrett I, Meegan MJ, Hughes RB, Carr M, Knox AJ, Artemenko N, Golfis G, Zisterer DM, Lloyd DG.. (2008) Synthesis, biological evaluation, structural-activity relationship, and docking study for a series of benzoxepin-derived estrogen receptor modulators., 16 (21): [PMID:18835176] [10.1016/j.bmc.2008.09.035] |
Source
Source(1):